(2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid

C9H11N3O4 — CID 110834824

IUPAC(2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1cc[nH]c1)C(=O)O
InChIInChI=1S/C9H11N3O4/c10-7(13)3-6(9(15)16)12-8(14)5-1-2-11-4-5/h1-2,4,6,11H,3H2,(H2,10,13)(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyGVVIVKFCSDZOLF-LURJTMIESA-N
MW225.20 g/mol
LogP-0.93
Rot. Bonds5

About (2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid (PubChem CID 110834824) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid
PubChem CID110834824
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name(2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1cc[nH]c1)C(=O)O
InChIInChI=1S/C9H11N3O4/c10-7(13)3-6(9(15)16)12-8(14)5-1-2-11-4-5/h1-2,4,6,11H,3H2,(H2,10,13)(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyGVVIVKFCSDZOLF-LURJTMIESA-N
XLogP-0.93
TPSA125.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 43084996
(2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid
CID 110834843
(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid
CID 114022564
4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819
4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid
CID 24693230
4-amino-2-[(3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 16772747
(2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 28741633
(2S)-2-(1H-pyrrole-3-carbonylamino)propanoic acid
CID 83617800
(2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 30110651
4-amino-2-[(6-chloropyridine-3-carbonyl)amino]-4-oxobutanoic acid
CID 43240154
(2R)-4-amino-2-[(1-methylpyrazole-3-carbonyl)amino]-4-oxobutanoic acid
CID 107821158

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid (CID 110834824) is (2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid is NC(=O)C[C@H](NC(=O)c1cc[nH]c1)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid?
The InChIKey is GVVIVKFCSDZOLF-LURJTMIESA-N. The full InChI is InChI=1S/C9H11N3O4/c10-7(13)3-6(9(15)16)12-8(14)5-1-2-11-4-5/h1-2,4,6,11H,3H2,(H2,10,13)(H,12,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid has a molecular weight of 225.20 g/mol, XLogP of -0.93, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid is sourced from PubChem (CID 110834824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).