(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid

C18H20N2O4 — CID 70449011

IUPAC(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid
SMILESCc1ccc(C(=O)c2ccc(CC(=O)N[C@@H](C)C(=O)O)n2C)cc1
InChIInChI=1S/C18H20N2O4/c1-11-4-6-13(7-5-11)17(22)15-9-8-14(20(15)3)10-16(21)19-12(2)18(23)24/h4-9,12H,10H2,1-3H3,(H,19,21)(H,23,24)/t12-/m0/s1
InChIKeyKAPKXDVYDRTQCF-LBPRGKRZSA-N
MW328.37 g/mol
LogP1.70
Rot. Bonds6

About (2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid

(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid (PubChem CID 70449011) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid
PubChem CID70449011
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid
SMILESCc1ccc(C(=O)c2ccc(CC(=O)N[C@@H](C)C(=O)O)n2C)cc1
InChIInChI=1S/C18H20N2O4/c1-11-4-6-13(7-5-11)17(22)15-9-8-14(20(15)3)10-16(21)19-12(2)18(23)24/h4-9,12H,10H2,1-3H3,(H,19,21)(H,23,24)/t12-/m0/s1
InChIKeyKAPKXDVYDRTQCF-LBPRGKRZSA-N
XLogP1.70
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate
CID 70449139
sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
CID 23665411
amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane
CID 171511988
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate
CID 70449727
2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid
CID 18424149
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 67705084
2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54131688
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid
CID 62538173
(2S)-2-[[2-(4-acetylphenyl)acetyl]amino]propanoic acid
CID 119943006
2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 67677357
3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide
CID 67611803
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide
CID 57487544

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid (CID 70449011) is (2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid is Cc1ccc(C(=O)c2ccc(CC(=O)N[C@@H](C)C(=O)O)n2C)cc1.
What is the InChIKey of (2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid?
The InChIKey is KAPKXDVYDRTQCF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-11-4-6-13(7-5-11)17(22)15-9-8-14(20(15)3)10-16(21)19-12(2)18(23)24/h4-9,12H,10H2,1-3H3,(H,19,21)(H,23,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid?
(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid has a molecular weight of 328.37 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 70449011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).