(2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid

C17H21ClN2O2 — CID 122099978

IUPAC(2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCc1nc2ccccc2c(C)c1Cl)C(=O)O
InChIInChI=1S/C17H21ClN2O2/c1-4-10(2)16(17(21)22)19-9-14-15(18)11(3)12-7-5-6-8-13(12)20-14/h5-8,10,16,19H,4,9H2,1-3H3,(H,21,22)/t10-,16-/m0/s1
InChIKeyBSTCYUZCDHXLPN-QFYYESIMSA-N
MW320.82 g/mol
LogP3.79
Rot. Bonds6

About (2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid

(2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid (PubChem CID 122099978) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is (2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid
PubChem CID122099978
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name(2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCc1nc2ccccc2c(C)c1Cl)C(=O)O
InChIInChI=1S/C17H21ClN2O2/c1-4-10(2)16(17(21)22)19-9-14-15(18)11(3)12-7-5-6-8-13(12)20-14/h5-8,10,16,19H,4,9H2,1-3H3,(H,21,22)/t10-,16-/m0/s1
InChIKeyBSTCYUZCDHXLPN-QFYYESIMSA-N
XLogP3.79
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylbutanoic acid
CID 43468569
ethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate
CID 9335156
ethyl 2-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate
CID 9306511
2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid
CID 14259258
3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid
CID 79235216
N-[4-[(3-chloro-4-methylquinolin-2-yl)methoxy]phenyl]acetamide
CID 9353803
(3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575946
(2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid
CID 725448
(3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846173
(2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid
CID 120510398
1-[N-[(3-chloro-4-methylquinolin-2-yl)methyl]anilino]propan-2-ol
CID 56549432
(2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-3-methylpentanoic acid
CID 120510435

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid (CID 122099978) is (2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCc1nc2ccccc2c(C)c1Cl)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid?
The InChIKey is BSTCYUZCDHXLPN-QFYYESIMSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-4-10(2)16(17(21)22)19-9-14-15(18)11(3)12-7-5-6-8-13(12)20-14/h5-8,10,16,19H,4,9H2,1-3H3,(H,21,22)/t10-,16-/m0/s1.
What are the key properties of (2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid has a molecular weight of 320.82 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid is sourced from PubChem (CID 122099978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).