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

C12H13BrN4O3 — CID 28741067

IUPAC(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCn1cc(Br)cc1C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H13BrN4O3/c1-17-5-7(13)2-10(17)11(18)16-9(12(19)20)3-8-4-14-6-15-8/h2,4-6,9H,3H2,1H3,(H,14,15)(H,16,18)(H,19,20)/t9-/m1/s1
InChIKeyXKMBFHCSUQXNFW-SECBINFHSA-N
MW341.17 g/mol
LogP0.94
Rot. Bonds5

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

(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 28741067) has the molecular formula C12H13BrN4O3 and a molecular weight of 341.17 g/mol. Its IUPAC name is (2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID28741067
Molecular FormulaC12H13BrN4O3
Molecular Weight341.17 g/mol
Exact Mass340.02
IUPAC Name(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCn1cc(Br)cc1C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H13BrN4O3/c1-17-5-7(13)2-10(17)11(18)16-9(12(19)20)3-8-4-14-6-15-8/h2,4-6,9H,3H2,1H3,(H,14,15)(H,16,18)(H,19,20)/t9-/m1/s1
InChIKeyXKMBFHCSUQXNFW-SECBINFHSA-N
XLogP0.94
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 50.94
H-Bond Donors ≤ 53
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
2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869366
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532
(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 28742442
(2R)-3-(1H-imidazol-5-yl)-2-[(1-propan-2-ylpyrrole-2-carbonyl)amino]propanoic acid
CID 104894146
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894327
(2R)-3-(1H-imidazol-5-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 28777479
(2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894265
(2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107949497
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-5-oxopentanoic acid
CID 123421350
(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107813347
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 28741067) is (2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is Cn1cc(Br)cc1C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is XKMBFHCSUQXNFW-SECBINFHSA-N. The full InChI is InChI=1S/C12H13BrN4O3/c1-17-5-7(13)2-10(17)11(18)16-9(12(19)20)3-8-4-14-6-15-8/h2,4-6,9H,3H2,1H3,(H,14,15)(H,16,18)(H,19,20)/t9-/m1/s1.
What are the key properties of (2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 341.17 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 28741067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).