(3S)-3-[[(2S)-1-[2-[(2-chloro-3-hydroxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C18H20ClN3O7 — CID 88985090

IUPAC(3S)-3-[[(2S)-1-[2-[(2-chloro-3-hydroxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cccc(O)c1Cl
InChIInChI=1S/C18H20ClN3O7/c19-16-11(3-1-5-13(16)24)17(28)20-8-14(25)22-6-2-4-12(22)18(29)21-10(9-23)7-15(26)27/h1,3,5,9-10,12,24H,2,4,6-8H2,(H,20,28)(H,21,29)(H,26,27)/t10-,12-/m0/s1
InChIKeyVAJULCMNYHUMPY-JQWIXIFHSA-N
MW425.83 g/mol
LogP-0.08
Rot. Bonds8

About (3S)-3-[[(2S)-1-[2-[(2-chloro-3-hydroxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[2-[(2-chloro-3-hydroxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 88985090) has the molecular formula C18H20ClN3O7 and a molecular weight of 425.83 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[2-[(2-chloro-3-hydroxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[2-[(2-chloro-3-hydroxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID88985090
Molecular FormulaC18H20ClN3O7
Molecular Weight425.83 g/mol
Exact Mass425.10
IUPAC Name(3S)-3-[[(2S)-1-[2-[(2-chloro-3-hydroxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cccc(O)c1Cl
InChIInChI=1S/C18H20ClN3O7/c19-16-11(3-1-5-13(16)24)17(28)20-8-14(25)22-6-2-4-12(22)18(29)21-10(9-23)7-15(26)27/h1,3,5,9-10,12,24H,2,4,6-8H2,(H,20,28)(H,21,29)(H,26,27)/t10-,12-/m0/s1
InChIKeyVAJULCMNYHUMPY-JQWIXIFHSA-N
XLogP-0.08
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[(2S)-1-[2-[(2,3-dichloropyridine-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 88870943
(3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730879
(3S)-3-[[1-[(2S)-2-(naphthalene-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001866
(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043754
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043908
(3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730935
(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206384
(3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206345
(3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 89206466
(3S)-3-[[(10S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
CID 59947859
(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 11214372
(3S)-3-[[(2S)-1-[(2S)-2-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043716

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[2-[(2-chloro-3-hydroxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[2-[(2-chloro-3-hydroxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 88985090) is (3S)-3-[[(2S)-1-[2-[(2-chloro-3-hydroxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[2-[(2-chloro-3-hydroxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[2-[(2-chloro-3-hydroxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cccc(O)c1Cl.
What is the InChIKey of (3S)-3-[[(2S)-1-[2-[(2-chloro-3-hydroxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is VAJULCMNYHUMPY-JQWIXIFHSA-N. The full InChI is InChI=1S/C18H20ClN3O7/c19-16-11(3-1-5-13(16)24)17(28)20-8-14(25)22-6-2-4-12(22)18(29)21-10(9-23)7-15(26)27/h1,3,5,9-10,12,24H,2,4,6-8H2,(H,20,28)(H,21,29)(H,26,27)/t10-,12-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[2-[(2-chloro-3-hydroxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-1-[2-[(2-chloro-3-hydroxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 425.83 g/mol, XLogP of -0.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[2-[(2-chloro-3-hydroxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 88985090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).