(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C22H29BN5O7S+ — CID 142485168

IUPAC(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESC[N+]1(Cc2ccc3c(c2C(=O)O)OB(O)[C@@H](NC(=O)/C(=N\O)c2csc(N)n2)C3)CCC(CO)CC1
InChIInChI=1S/C22H28BN5O7S/c1-28(6-4-12(10-29)5-7-28)9-14-3-2-13-8-16(23(33)35-19(13)17(14)21(31)32)26-20(30)18(27-34)15-11-36-22(24)25-15/h2-3,11-12,16,29,33H,4-10H2,1H3,(H4-,24,25,26,30,31,32,34)/p+1/t12?,16-,28?/m0/s1
InChIKeyJXNIFUBVYPGPEN-NKPIMBDRSA-O
MW518.38 g/mol
LogP0.09
Rot. Bonds7

About (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 142485168) has the molecular formula C22H29BN5O7S+ and a molecular weight of 518.38 g/mol. Its IUPAC name is (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID142485168
Molecular FormulaC22H29BN5O7S+
Molecular Weight518.38 g/mol
Exact Mass518.19
IUPAC Name(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESC[N+]1(Cc2ccc3c(c2C(=O)O)OB(O)[C@@H](NC(=O)/C(=N\O)c2csc(N)n2)C3)CCC(CO)CC1
InChIInChI=1S/C22H28BN5O7S/c1-28(6-4-12(10-29)5-7-28)9-14-3-2-13-8-16(23(33)35-19(13)17(14)21(31)32)26-20(30)18(27-34)15-11-36-22(24)25-15/h2-3,11-12,16,29,33H,4-10H2,1H3,(H4-,24,25,26,30,31,32,34)/p+1/t12?,16-,28?/m0/s1
InChIKeyJXNIFUBVYPGPEN-NKPIMBDRSA-O
XLogP0.09
TPSA187.59 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.38
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Related Compounds

(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(4-ethylpiperidin-1-yl)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172941190
(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172946064
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485065
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485189
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(cyclohexylamino)-2-oxoethoxy]iminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethane
CID 142485156
(2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide
CID 142485327
(1Z)-1-(2-amino-1,3-thiazol-4-yl)-1-hydroxyimino-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one
CID 159129801
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485320
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485186
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485110
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485377
3-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485361

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 142485168) is (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is C[N+]1(Cc2ccc3c(c2C(=O)O)OB(O)[C@@H](NC(=O)/C(=N\O)c2csc(N)n2)C3)CCC(CO)CC1.
What is the InChIKey of (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is JXNIFUBVYPGPEN-NKPIMBDRSA-O. The full InChI is InChI=1S/C22H28BN5O7S/c1-28(6-4-12(10-29)5-7-28)9-14-3-2-13-8-16(23(33)35-19(13)17(14)21(31)32)26-20(30)18(27-34)15-11-36-22(24)25-15/h2-3,11-12,16,29,33H,4-10H2,1H3,(H4-,24,25,26,30,31,32,34)/p+1/t12?,16-,28?/m0/s1.
What are the key properties of (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 518.38 g/mol, XLogP of 0.09, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-7-[[4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]methyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 142485168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).