(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid

C16H20N2O8 — CID 40571808

IUPAC(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1cccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1)C(=O)O
InChIInChI=1S/C16H20N2O8/c1-7(19)11(15(23)24)17-13(21)9-4-3-5-10(6-9)14(22)18-12(8(2)20)16(25)26/h3-8,11-12,19-20H,1-2H3,(H,17,21)(H,18,22)(H,23,24)(H,25,26)/t7-,8-,11+,12+/m1/s1
InChIKeyTZHYWXAHKUAKIC-FUAUIPCOSA-N
MW368.34 g/mol
LogP-1.19
Rot. Bonds8

About (2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid (PubChem CID 40571808) has the molecular formula C16H20N2O8 and a molecular weight of 368.34 g/mol. Its IUPAC name is (2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
PubChem CID40571808
Molecular FormulaC16H20N2O8
Molecular Weight368.34 g/mol
Exact Mass368.12
IUPAC Name(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1cccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1)C(=O)O
InChIInChI=1S/C16H20N2O8/c1-7(19)11(15(23)24)17-13(21)9-4-3-5-10(6-9)14(22)18-12(8(2)20)16(25)26/h3-8,11-12,19-20H,1-2H3,(H,17,21)(H,18,22)(H,23,24)(H,25,26)/t7-,8-,11+,12+/m1/s1
InChIKeyTZHYWXAHKUAKIC-FUAUIPCOSA-N
XLogP-1.19
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.34
LogP ≤ 5-1.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

(2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid
CID 104964995
3-hydroxy-2-(naphthalene-2-carbonylamino)butanoic acid
CID 16777702
(2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 104964409
3-hydroxy-2-(pyridin-1-ium-3-carbonylamino)butanoic acid
CID 3431523
2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 60859011
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
(2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965391
(2R,3S)-3-hydroxy-2-(pyridine-3-carbonylamino)butanoic acid
CID 843815
2-[(4-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 23364988
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811
(2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 114025765
2-[(6-bromonaphthalene-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 115353629

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid (CID 40571808) is (2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)c1cccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is TZHYWXAHKUAKIC-FUAUIPCOSA-N. The full InChI is InChI=1S/C16H20N2O8/c1-7(19)11(15(23)24)17-13(21)9-4-3-5-10(6-9)14(22)18-12(8(2)20)16(25)26/h3-8,11-12,19-20H,1-2H3,(H,17,21)(H,18,22)(H,23,24)(H,25,26)/t7-,8-,11+,12+/m1/s1.
What are the key properties of (2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 368.34 g/mol, XLogP of -1.19, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 40571808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).