(2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid

C12H16ClN3O3S — CID 78975698

IUPAC(2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCSc1ncc(Cl)c(C(=O)N[C@H](CC(C)C)C(=O)O)n1
InChIInChI=1S/C12H16ClN3O3S/c1-6(2)4-8(11(18)19)15-10(17)9-7(13)5-14-12(16-9)20-3/h5-6,8H,4H2,1-3H3,(H,15,17)(H,18,19)/t8-/m1/s1
InChIKeyCJKBQAGJZRUACI-MRVPVSSYSA-N
MW317.80 g/mol
LogP2.08
Rot. Bonds6

About (2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid

(2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 78975698) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is (2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid
PubChem CID78975698
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Name(2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCSc1ncc(Cl)c(C(=O)N[C@H](CC(C)C)C(=O)O)n1
InChIInChI=1S/C12H16ClN3O3S/c1-6(2)4-8(11(18)19)15-10(17)9-7(13)5-14-12(16-9)20-3/h5-6,8H,4H2,1-3H3,(H,15,17)(H,18,19)/t8-/m1/s1
InChIKeyCJKBQAGJZRUACI-MRVPVSSYSA-N
XLogP2.08
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid
CID 81076878
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide
CID 38036998
methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate
CID 43423370
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid
CID 65217834
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]pentanoic acid
CID 65218897
1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea
CID 24672599
2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide
CID 51065449
propan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate
CID 46552530
5-chloro-N-(2,2-diphenylpropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24653889
(2R)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 78975722
N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 115594421

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid (CID 78975698) is (2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid is CSc1ncc(Cl)c(C(=O)N[C@H](CC(C)C)C(=O)O)n1.
What is the InChIKey of (2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is CJKBQAGJZRUACI-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c1-6(2)4-8(11(18)19)15-10(17)9-7(13)5-14-12(16-9)20-3/h5-6,8H,4H2,1-3H3,(H,15,17)(H,18,19)/t8-/m1/s1.
What are the key properties of (2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid?
(2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 317.80 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 78975698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).