(2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid

C19H16B2F2N2O8 — CID 142587859

IUPAC(2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid
SMILESO=C(NC[C@H](NC(=O)c1ccc2c(c1F)B(O)OC2)C(=O)O)c1ccc2c(c1F)B(O)OC2
InChIInChI=1S/C19H16B2F2N2O8/c22-15-10(3-1-8-6-32-20(30)13(8)15)17(26)24-5-12(19(28)29)25-18(27)11-4-2-9-7-33-21(31)14(9)16(11)23/h1-4,12,30-31H,5-7H2,(H,24,26)(H,25,27)(H,28,29)/t12-/m0/s1
InChIKeyWKRRJDCYDXEALH-LBPRGKRZSA-N
MW459.96 g/mol
LogP-1.99
Rot. Bonds6

About (2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid

(2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid (PubChem CID 142587859) has the molecular formula C19H16B2F2N2O8 and a molecular weight of 459.96 g/mol. Its IUPAC name is (2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid
PubChem CID142587859
Molecular FormulaC19H16B2F2N2O8
Molecular Weight459.96 g/mol
Exact Mass460.11
IUPAC Name(2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid
SMILESO=C(NC[C@H](NC(=O)c1ccc2c(c1F)B(O)OC2)C(=O)O)c1ccc2c(c1F)B(O)OC2
InChIInChI=1S/C19H16B2F2N2O8/c22-15-10(3-1-8-6-32-20(30)13(8)15)17(26)24-5-12(19(28)29)25-18(27)11-4-2-9-7-33-21(31)14(9)16(11)23/h1-4,12,30-31H,5-7H2,(H,24,26)(H,25,27)(H,28,29)/t12-/m0/s1
InChIKeyWKRRJDCYDXEALH-LBPRGKRZSA-N
XLogP-1.99
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 5-1.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid
CID 142587720
2,3-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]propanoic acid
CID 172528962
N-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide
CID 86281929
2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate
CID 145400184
(3,4,5-trifluorophenyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400131
1-chloro-2-methoxyethane;(2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoic acid;methane;2-methoxyethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 158399599
(4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate
CID 145400243
(2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 107822093
[3-[[(2S)-1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-nitrophenyl]boronic acid
CID 156876069
3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid
CID 15957853
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107949365
2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol
CID 145362809

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid (CID 142587859) is (2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid is O=C(NC[C@H](NC(=O)c1ccc2c(c1F)B(O)OC2)C(=O)O)c1ccc2c(c1F)B(O)OC2.
What is the InChIKey of (2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid?
The InChIKey is WKRRJDCYDXEALH-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16B2F2N2O8/c22-15-10(3-1-8-6-32-20(30)13(8)15)17(26)24-5-12(19(28)29)25-18(27)11-4-2-9-7-33-21(31)14(9)16(11)23/h1-4,12,30-31H,5-7H2,(H,24,26)(H,25,27)(H,28,29)/t12-/m0/s1.
What are the key properties of (2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid?
(2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid has a molecular weight of 459.96 g/mol, XLogP of -1.99, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid is sourced from PubChem (CID 142587859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).