2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid

C14H17N3O3 — CID 63072381

IUPAC2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C14H17N3O3/c1-9(2)6-17(7-13(18)19)14(20)10-3-4-11-12(5-10)16-8-15-11/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyLAENFRQULAHUMZ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.75
Rot. Bonds5

About 2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid

2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid (PubChem CID 63072381) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid
PubChem CID63072381
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C14H17N3O3/c1-9(2)6-17(7-13(18)19)14(20)10-3-4-11-12(5-10)16-8-15-11/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyLAENFRQULAHUMZ-UHFFFAOYSA-N
XLogP1.75
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 43420531
2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid
CID 79265620
4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid
CID 60827417
2-[(3-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 55133359
N,N-bis(2-methoxyethyl)-3H-benzimidazole-5-carboxamide
CID 43397885
N-butan-2-yl-N-butyl-3H-benzimidazole-5-carboxamide
CID 60959614
2-[(3-methoxy-4-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 62033906
N-ethyl-N-prop-2-enyl-3H-benzimidazole-5-carboxamide
CID 78984706
methyl 2-[3H-benzimidazole-5-carbonyl(propyl)amino]acetate
CID 60959275
2-[[2-(aminomethyl)pyridine-4-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 114326521
N-(3H-benzimidazol-5-yl)-N',N'-bis(2-methylpropyl)oxamide
CID 108529252
4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid
CID 116918445

Frequently Asked Questions

What is the IUPAC name of 2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid (CID 63072381) is 2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid?
The InChIKey is LAENFRQULAHUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(2)6-17(7-13(18)19)14(20)10-3-4-11-12(5-10)16-8-15-11/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid?
2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid has a molecular weight of 275.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 63072381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).