(3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid

C19H21N3O5 — CID 22881967

IUPAC(3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)c1ccc(Cc2ccccc2)[nH]1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C19H21N3O5/c1-12(18(26)22-15(11-23)10-17(24)25)20-19(27)16-8-7-14(21-16)9-13-5-3-2-4-6-13/h2-8,11-12,15,21H,9-10H2,1H3,(H,20,27)(H,22,26)(H,24,25)/t12-,15-/m0/s1
InChIKeyWHGGLAKQLJIFQY-WFASDCNBSA-N
MW371.39 g/mol
LogP0.88
Rot. Bonds9

About (3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 22881967) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID22881967
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name(3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)c1ccc(Cc2ccccc2)[nH]1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C19H21N3O5/c1-12(18(26)22-15(11-23)10-17(24)25)20-19(27)16-8-7-14(21-16)9-13-5-3-2-4-6-13/h2-8,11-12,15,21H,9-10H2,1H3,(H,20,27)(H,22,26)(H,24,25)/t12-,15-/m0/s1
InChIKeyWHGGLAKQLJIFQY-WFASDCNBSA-N
XLogP0.88
TPSA128.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
CID 22875483
(3S)-3-[[(2S)-2-[(2-benzyl-1H-imidazole-5-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
CID 22881960
1-(5-benzyl-1H-pyrrol-2-yl)ethanone
CID 156581411
(3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 22942376
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 57199276
(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 59044000
N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56597575
(2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide
CID 175689376
N-(2-benzylphenyl)-N'-[1-[[4-(methanesulfonamido)-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]oxamide
CID 11649056
benzyl N-[(2R)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15296014
(3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid
CID 87950501
3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid
CID 87601539

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid (CID 22881967) is (3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)c1ccc(Cc2ccccc2)[nH]1)C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is WHGGLAKQLJIFQY-WFASDCNBSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-12(18(26)22-15(11-23)10-17(24)25)20-19(27)16-8-7-14(21-16)9-13-5-3-2-4-6-13/h2-8,11-12,15,21H,9-10H2,1H3,(H,20,27)(H,22,26)(H,24,25)/t12-,15-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 371.39 g/mol, XLogP of 0.88, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22881967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).