(2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid

C9H14N2O2 — CID 57266974

IUPAC(2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid
SMILESCc1cc(C[C@H](N)C(=O)O)c(C)[nH]1
InChIInChI=1S/C9H14N2O2/c1-5-3-7(6(2)11-5)4-8(10)9(12)13/h3,8,11H,4,10H2,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyIWAPAKKSFQUWNO-QMMMGPOBSA-N
MW182.22 g/mol
LogP0.59
Rot. Bonds3

About (2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid

(2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid (PubChem CID 57266974) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid
PubChem CID57266974
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid
SMILESCc1cc(C[C@H](N)C(=O)O)c(C)[nH]1
InChIInChI=1S/C9H14N2O2/c1-5-3-7(6(2)11-5)4-8(10)9(12)13/h3,8,11H,4,10H2,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyIWAPAKKSFQUWNO-QMMMGPOBSA-N
XLogP0.59
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 62961134
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CID 21295204
2-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130041752
2-amino-3-(5-fluoro-2,4-dimethylphenyl)propanoic acid
CID 84781647
2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396432
2-amino-3-(5-bromo-2-methylfuran-3-yl)propanoic acid
CID 82665105
2-amino-3-(3,5-difluoro-2,4-dimethylphenyl)propanoic acid
CID 84792629
(2S)-2-amino-3-(2-chloro-5-methylphenyl)propanoic acid
CID 130839032
2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid
CID 170880204
(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
CID 155822679
2-amino-3-(5-ethyl-2,3-dimethylphenyl)propanoic acid
CID 117316222
2-amino-3-(3-hydroxy-2-methylphenyl)propanoic acid
CID 55269104

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid (CID 57266974) is (2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid is Cc1cc(C[C@H](N)C(=O)O)c(C)[nH]1.
What is the InChIKey of (2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid?
The InChIKey is IWAPAKKSFQUWNO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-5-3-7(6(2)11-5)4-8(10)9(12)13/h3,8,11H,4,10H2,1-2H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid?
(2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid has a molecular weight of 182.22 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid is sourced from PubChem (CID 57266974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).