(2S,3S)-2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methylamino]-3-methylpentanoic acid

C18H22ClN3O2 — CID 122100310

IUPAC(2S,3S)-2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCc1cc(C)nc(-c2ccc(Cl)cc2)n1)C(=O)O
InChIInChI=1S/C18H22ClN3O2/c1-4-11(2)16(18(23)24)20-10-15-9-12(3)21-17(22-15)13-5-7-14(19)8-6-13/h5-9,11,16,20H,4,10H2,1-3H3,(H,23,24)/t11-,16-/m0/s1
InChIKeyHZPXVQYRCVUJPZ-ZBEGNZNMSA-N
MW347.85 g/mol
LogP3.69
Rot. Bonds7

About (2S,3S)-2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methylamino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methylamino]-3-methylpentanoic acid (PubChem CID 122100310) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methylamino]-3-methylpentanoic acid
PubChem CID122100310
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name(2S,3S)-2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCc1cc(C)nc(-c2ccc(Cl)cc2)n1)C(=O)O
InChIInChI=1S/C18H22ClN3O2/c1-4-11(2)16(18(23)24)20-10-15-9-12(3)21-17(22-15)13-5-7-14(19)8-6-13/h5-9,11,16,20H,4,10H2,1-3H3,(H,23,24)/t11-,16-/m0/s1
InChIKeyHZPXVQYRCVUJPZ-ZBEGNZNMSA-N
XLogP3.69
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methylamino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid
CID 14259258
N-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl]-2-methylpropan-2-amine
CID 62745885
(2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid
CID 122100215
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
2-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 119212020
(2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid
CID 122100250
4-[4-(ethylaminomethyl)-6-methylpyrimidin-2-yl]phenol
CID 136889379
ethyl 2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl-(2-methoxyethyl)amino]acetate
CID 71844743
(2S,3S)-2-[(6-chloroquinolin-8-yl)methylamino]-3-methylpentanoic acid
CID 120510435
N-[[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]methyl]ethanamine
CID 62744975
(2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid
CID 122099978

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methylamino]-3-methylpentanoic acid (CID 122100310) is (2S,3S)-2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCc1cc(C)nc(-c2ccc(Cl)cc2)n1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methylamino]-3-methylpentanoic acid?
The InChIKey is HZPXVQYRCVUJPZ-ZBEGNZNMSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-4-11(2)16(18(23)24)20-10-15-9-12(3)21-17(22-15)13-5-7-14(19)8-6-13/h5-9,11,16,20H,4,10H2,1-3H3,(H,23,24)/t11-,16-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methylamino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methylamino]-3-methylpentanoic acid has a molecular weight of 347.85 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methylamino]-3-methylpentanoic acid is sourced from PubChem (CID 122100310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).