(2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid

C13H22N4O2S — CID 95003313

IUPAC(2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid
SMILESCSCC[C@H](NCc1cnc(NC(C)C)nc1)C(=O)O
InChIInChI=1S/C13H22N4O2S/c1-9(2)17-13-15-7-10(8-16-13)6-14-11(12(18)19)4-5-20-3/h7-9,11,14H,4-6H2,1-3H3,(H,18,19)(H,15,16,17)/t11-/m0/s1
InChIKeyNFUWJFIEMAFRAT-NSHDSACASA-N
MW298.41 g/mol
LogP1.59
Rot. Bonds9

About (2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid

(2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid (PubChem CID 95003313) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid
PubChem CID95003313
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name(2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid
SMILESCSCC[C@H](NCc1cnc(NC(C)C)nc1)C(=O)O
InChIInChI=1S/C13H22N4O2S/c1-9(2)17-13-15-7-10(8-16-13)6-14-11(12(18)19)4-5-20-3/h7-9,11,14H,4-6H2,1-3H3,(H,18,19)(H,15,16,17)/t11-/m0/s1
InChIKeyNFUWJFIEMAFRAT-NSHDSACASA-N
XLogP1.59
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid with MolForge

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Related Compounds

2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 102536302
4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid
CID 91671336
2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 57411888
CID 71501963
CID 71501963
2-[2-(propan-2-ylamino)pyrimidin-5-yl]acetic acid
CID 84666078
4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid
CID 66525799
2-(benzylamino)-5-methylsulfanylpentanoic acid
CID 103089278
2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527845
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 102563028
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527905
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid (CID 95003313) is (2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid is CSCC[C@H](NCc1cnc(NC(C)C)nc1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid?
The InChIKey is NFUWJFIEMAFRAT-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-9(2)17-13-15-7-10(8-16-13)6-14-11(12(18)19)4-5-20-3/h7-9,11,14H,4-6H2,1-3H3,(H,18,19)(H,15,16,17)/t11-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid has a molecular weight of 298.41 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid is sourced from PubChem (CID 95003313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).