2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid

C19H24N2O4 — CID 70084937

IUPAC2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC(C(=O)O)c1ccc(-n2cccc2)cc1)C(=O)O
InChIInChI=1S/C19H24N2O4/c1-13(2)11-17(19(24)25)20-12-16(18(22)23)14-5-7-15(8-6-14)21-9-3-4-10-21/h3-10,13,16-17,20H,11-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyWAGRMWHSWITVLK-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.73
Rot. Bonds9

About 2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid

2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid (PubChem CID 70084937) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid
PubChem CID70084937
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC(C(=O)O)c1ccc(-n2cccc2)cc1)C(=O)O
InChIInChI=1S/C19H24N2O4/c1-13(2)11-17(19(24)25)20-12-16(18(22)23)14-5-7-15(8-6-14)21-9-3-4-10-21/h3-10,13,16-17,20H,11-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyWAGRMWHSWITVLK-UHFFFAOYSA-N
XLogP2.73
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylpentanoic acid
CID 70085119
2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid
CID 70087236
2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid
CID 70085837
2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid
CID 82512928
2-[[2-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]-4-methylpentanoic acid
CID 70085841
4-methyl-2-[(2-methyl-3-phenylpropyl)amino]pentanoic acid
CID 122044135
2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
(2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid
CID 122037109
(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid
CID 120694912
N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide
CID 45153639
2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 70086148
(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
CID 18661239

Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid (CID 70084937) is 2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid is CC(C)CC(NCC(C(=O)O)c1ccc(-n2cccc2)cc1)C(=O)O.
What is the InChIKey of 2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid?
The InChIKey is WAGRMWHSWITVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-13(2)11-17(19(24)25)20-12-16(18(22)23)14-5-7-15(8-6-14)21-9-3-4-10-21/h3-10,13,16-17,20H,11-12H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid?
2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid has a molecular weight of 344.41 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70084937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).