(2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid

C14H12Cl2N2O3 — CID 29033778

IUPAC(2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C14H12Cl2N2O3/c15-9-7-10(17-12(9)16)13(19)18-11(14(20)21)6-8-4-2-1-3-5-8/h1-5,7,11,17H,6H2,(H,18,19)(H,20,21)/t11-/m0/s1
InChIKeyKRDDMHZDAQAVJU-NSHDSACASA-N
MW327.17 g/mol
LogP2.75
Rot. Bonds5

About (2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid

(2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 29033778) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is (2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID29033778
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name(2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C14H12Cl2N2O3/c15-9-7-10(17-12(9)16)13(19)18-11(14(20)21)6-8-4-2-1-3-5-8/h1-5,7,11,17H,6H2,(H,18,19)(H,20,21)/t11-/m0/s1
InChIKeyKRDDMHZDAQAVJU-NSHDSACASA-N
XLogP2.75
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 28740856
2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid
CID 22094782
(2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 41250495
(2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 136916526
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
CID 166376573
(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid
CID 71348421
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid (CID 29033778) is (2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of (2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is KRDDMHZDAQAVJU-NSHDSACASA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c15-9-7-10(17-12(9)16)13(19)18-11(14(20)21)6-8-4-2-1-3-5-8/h1-5,7,11,17H,6H2,(H,18,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 327.17 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 29033778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).