(3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid

C19H23N3O7 — CID 89206466

IUPAC(3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC(NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C19H23N3O7/c1-12(20-19(28)29-14-6-3-2-4-7-14)18(27)22-9-5-8-15(22)17(26)21-13(11-23)10-16(24)25/h2-4,6-7,11-13,15H,5,8-10H2,1H3,(H,20,28)(H,21,26)(H,24,25)/t12?,13-,15-/m0/s1
InChIKeyHOJBWFYDQZZYQW-MHEXWIEDSA-N
MW405.41 g/mol
LogP0.31
Rot. Bonds8

About (3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid

(3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 89206466) has the molecular formula C19H23N3O7 and a molecular weight of 405.41 g/mol. Its IUPAC name is (3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID89206466
Molecular FormulaC19H23N3O7
Molecular Weight405.41 g/mol
Exact Mass405.15
IUPAC Name(3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC(NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C19H23N3O7/c1-12(20-19(28)29-14-6-3-2-4-7-14)18(27)22-9-5-8-15(22)17(26)21-13(11-23)10-16(24)25/h2-4,6-7,11-13,15H,5,8-10H2,1H3,(H,20,28)(H,21,26)(H,24,25)/t12?,13-,15-/m0/s1
InChIKeyHOJBWFYDQZZYQW-MHEXWIEDSA-N
XLogP0.31
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(3S)-3-[[1-[(2S)-2-(naphthalene-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001866
(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-[(3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenylcarbamoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 161480790
(3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206345
(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-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043739
(3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043789
3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977658
3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977631
(3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730935
3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977577
(3S)-3-[[(2S)-1-[(2S)-2-[1-[4-[acetyl(methyl)amino]phenyl]ethenylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001747

Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid (CID 89206466) is (3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid is CC(NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is HOJBWFYDQZZYQW-MHEXWIEDSA-N. The full InChI is InChI=1S/C19H23N3O7/c1-12(20-19(28)29-14-6-3-2-4-7-14)18(27)22-9-5-8-15(22)17(26)21-13(11-23)10-16(24)25/h2-4,6-7,11-13,15H,5,8-10H2,1H3,(H,20,28)(H,21,26)(H,24,25)/t12?,13-,15-/m0/s1.
What are the key properties of (3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
(3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 405.41 g/mol, XLogP of 0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 89206466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).