(2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid

C14H18FN3O2 — CID 122050564

IUPAC(2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](Nc1nc2ccc(F)cc2n1C)C(=O)O
InChIInChI=1S/C14H18FN3O2/c1-4-8(2)12(13(19)20)17-14-16-10-6-5-9(15)7-11(10)18(14)3/h5-8,12H,4H2,1-3H3,(H,16,17)(H,19,20)/t8-,12-/m0/s1
InChIKeyNQMPXASZZNLSCT-UFBFGSQYSA-N
MW279.31 g/mol
LogP2.62
Rot. Bonds5

About (2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid (PubChem CID 122050564) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is (2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid
PubChem CID122050564
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name(2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](Nc1nc2ccc(F)cc2n1C)C(=O)O
InChIInChI=1S/C14H18FN3O2/c1-4-8(2)12(13(19)20)17-14-16-10-6-5-9(15)7-11(10)18(14)3/h5-8,12H,4H2,1-3H3,(H,16,17)(H,19,20)/t8-,12-/m0/s1
InChIKeyNQMPXASZZNLSCT-UFBFGSQYSA-N
XLogP2.62
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-fluoro-1-methylbenzimidazole-2-carboxylate
CID 63357942
4-(6-fluoro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid
CID 62934477
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4964417
2-[(6-fluoro-1-methylbenzimidazol-2-yl)methoxy]acetic acid
CID 62376035
1-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-one
CID 83857937
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61189908
(2S,3S)-2-[(4,6-diethylpyrimidin-2-yl)amino]-3-methylpentanoic acid
CID 122050557
(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
CID 63050156
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid
CID 113281512
N-ethyl-1-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-amine
CID 62827798
(2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61194242

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid (CID 122050564) is (2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](Nc1nc2ccc(F)cc2n1C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid?
The InChIKey is NQMPXASZZNLSCT-UFBFGSQYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-4-8(2)12(13(19)20)17-14-16-10-6-5-9(15)7-11(10)18(14)3/h5-8,12H,4H2,1-3H3,(H,16,17)(H,19,20)/t8-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid has a molecular weight of 279.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 122050564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).