(3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C14H17BN2O6 — CID 140739648

IUPAC(3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(=O)NCCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C14H17BN2O6/c1-8(18)16-6-5-12(19)17-11-7-9-3-2-4-10(14(20)21)13(9)23-15(11)22/h2-4,11,22H,5-7H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyLMXBEQBBJQAKSD-NSHDSACASA-N
MW320.11 g/mol
LogP-0.65
Rot. Bonds5

About (3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140739648) has the molecular formula C14H17BN2O6 and a molecular weight of 320.11 g/mol. Its IUPAC name is (3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID140739648
Molecular FormulaC14H17BN2O6
Molecular Weight320.11 g/mol
Exact Mass320.12
IUPAC Name(3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(=O)NCCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C14H17BN2O6/c1-8(18)16-6-5-12(19)17-11-7-9-3-2-4-10(14(20)21)13(9)23-15(11)22/h2-4,11,22H,5-7H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyLMXBEQBBJQAKSD-NSHDSACASA-N
XLogP-0.65
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-hydroxy-3-(5-oxohexanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749729
(3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 149203714
(3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749658
2-hydroxy-3-[[2-(methoxycarbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749762
(3R)-3-[[2-[3,5-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275789
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
(3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718757
(3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275781
2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90461286
2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 154053617
3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 75298880
3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90204694

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140739648) is (3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(=O)NCCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is LMXBEQBBJQAKSD-NSHDSACASA-N. The full InChI is InChI=1S/C14H17BN2O6/c1-8(18)16-6-5-12(19)17-11-7-9-3-2-4-10(14(20)21)13(9)23-15(11)22/h2-4,11,22H,5-7H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 320.11 g/mol, XLogP of -0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140739648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).