(2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid

C11H13N3O2 — CID 96583220

IUPAC(2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid
SMILESCc1nc2ccc(C[C@H](N)C(=O)O)cc2[nH]1
InChIInChI=1S/C11H13N3O2/c1-6-13-9-3-2-7(5-10(9)14-6)4-8(12)11(15)16/h2-3,5,8H,4,12H2,1H3,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyUQPFCVPREPFMNJ-QMMMGPOBSA-N
MW219.24 g/mol
LogP0.83
Rot. Bonds3

About (2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid

(2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid (PubChem CID 96583220) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid
PubChem CID96583220
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name(2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid
SMILESCc1nc2ccc(C[C@H](N)C(=O)O)cc2[nH]1
InChIInChI=1S/C11H13N3O2/c1-6-13-9-3-2-7(5-10(9)14-6)4-8(12)11(15)16/h2-3,5,8H,4,12H2,1H3,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyUQPFCVPREPFMNJ-QMMMGPOBSA-N
XLogP0.83
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid
CID 115241223
(2-methyl-3H-benzimidazol-5-yl)methylcarbamic acid
CID 115170893
methyl 2-amino-5-(2-methyl-3H-benzimidazol-5-yl)pentanoate
CID 116851631
2-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]acetic acid
CID 82498408
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
CID 116927206
4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one
CID 115235708
2,2-difluoro-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid
CID 116838286
2-hydroxy-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
CID 115139875
(2S)-2-amino-3-(1H-indazol-6-yl)propanoic acid
CID 96765286
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid
CID 116942840
N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]propanamide
CID 110791451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid (CID 96583220) is (2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid is Cc1nc2ccc(C[C@H](N)C(=O)O)cc2[nH]1.
What is the InChIKey of (2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid?
The InChIKey is UQPFCVPREPFMNJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-6-13-9-3-2-7(5-10(9)14-6)4-8(12)11(15)16/h2-3,5,8H,4,12H2,1H3,(H,13,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid?
(2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid has a molecular weight of 219.24 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid is sourced from PubChem (CID 96583220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).