(2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-3-methylpentanoic acid

C16H19ClN2O2 — CID 120510435

IUPAC(2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCc1cc(Cl)cc2cccnc12)C(=O)O
InChIInChI=1S/C16H19ClN2O2/c1-3-10(2)14(16(20)21)19-9-12-8-13(17)7-11-5-4-6-18-15(11)12/h4-8,10,14,19H,3,9H2,1-2H3,(H,20,21)/t10-,14-/m0/s1
InChIKeyCWVRNBITXJCGFI-HZMBPMFUSA-N
MW306.79 g/mol
LogP3.48
Rot. Bonds6

About (2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-3-methylpentanoic acid

(2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-3-methylpentanoic acid (PubChem CID 120510435) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is (2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-3-methylpentanoic acid
PubChem CID120510435
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name(2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCc1cc(Cl)cc2cccnc12)C(=O)O
InChIInChI=1S/C16H19ClN2O2/c1-3-10(2)14(16(20)21)19-9-12-8-13(17)7-11-5-4-6-18-15(11)12/h4-8,10,14,19H,3,9H2,1-2H3,(H,20,21)/t10-,14-/m0/s1
InChIKeyCWVRNBITXJCGFI-HZMBPMFUSA-N
XLogP3.48
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-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

3-methyl-2-(quinolin-8-ylmethylamino)butanoic acid
CID 43468279
(2S)-2-[(6-chloroquinolin-8-yl)methylamino]-1-morpholin-4-ylbutan-1-one
CID 97228631
2-[(6-chloroquinolin-8-yl)amino]butanoic acid
CID 113292361
2-(quinolin-8-ylmethylamino)propanoic acid
CID 43467362
2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid
CID 14259258
(2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid
CID 120510398
N-[(6-fluoroquinolin-8-yl)methyl]propan-2-amine
CID 115697277
(6-chloroquinolin-8-yl)methanamine
CID 82505038
6-chloro-N-(1-ethoxypropan-2-yl)quinolin-8-amine
CID 115928687
2-chloro-N-(6-chloroquinolin-8-yl)propanamide
CID 43696479
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 114841893
(2R,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoic acid
CID 30054092

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-3-methylpentanoic acid (CID 120510435) is (2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCc1cc(Cl)cc2cccnc12)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-3-methylpentanoic acid?
The InChIKey is CWVRNBITXJCGFI-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-3-10(2)14(16(20)21)19-9-12-8-13(17)7-11-5-4-6-18-15(11)12/h4-8,10,14,19H,3,9H2,1-2H3,(H,20,21)/t10-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-3-methylpentanoic acid has a molecular weight of 306.79 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-3-methylpentanoic acid is sourced from PubChem (CID 120510435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).