(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C13H14N4O4 — CID 104894267

IUPAC(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(=O)c1c[nH]c(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)c1
InChIInChI=1S/C13H14N4O4/c1-7(18)8-2-10(15-4-8)12(19)17-11(13(20)21)3-9-5-14-6-16-9/h2,4-6,11,15H,3H2,1H3,(H,14,16)(H,17,19)(H,20,21)/t11-/m1/s1
InChIKeyJEGXHMVADHKBOR-LLVKDONJSA-N
MW290.28 g/mol
LogP0.37
Rot. Bonds6

About (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 104894267) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID104894267
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(=O)c1c[nH]c(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)c1
InChIInChI=1S/C13H14N4O4/c1-7(18)8-2-10(15-4-8)12(19)17-11(13(20)21)3-9-5-14-6-16-9/h2,4-6,11,15H,3H2,1H3,(H,14,16)(H,17,19)(H,20,21)/t11-/m1/s1
InChIKeyJEGXHMVADHKBOR-LLVKDONJSA-N
XLogP0.37
TPSA127.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107971712
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
(2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid
CID 104894234
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
3-(1H-imidazol-5-yl)-2-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 107864154
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 129303291
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 28742442
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
(2S)-2-[(2-cyanoacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11379048

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 104894267) is (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(=O)c1c[nH]c(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)c1.
What is the InChIKey of (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is JEGXHMVADHKBOR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-7(18)8-2-10(15-4-8)12(19)17-11(13(20)21)3-9-5-14-6-16-9/h2,4-6,11,15H,3H2,1H3,(H,14,16)(H,17,19)(H,20,21)/t11-/m1/s1.
What are the key properties of (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 290.28 g/mol, XLogP of 0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 104894267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).