(2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid

C15H30N2O3S — CID 106442510

IUPAC(2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(C)CCCC(C)NC(=O)CSC(C)(C)[C@H](N)C(=O)O
InChIInChI=1S/C15H30N2O3S/c1-10(2)7-6-8-11(3)17-12(18)9-21-15(4,5)13(16)14(19)20/h10-11,13H,6-9,16H2,1-5H3,(H,17,18)(H,19,20)/t11?,13-/m1/s1
InChIKeyNPKKPVFZXQYVHT-GLGOKHISSA-N
MW318.48 g/mol
LogP2.24
Rot. Bonds10

About (2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid

(2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 106442510) has the molecular formula C15H30N2O3S and a molecular weight of 318.48 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID106442510
Molecular FormulaC15H30N2O3S
Molecular Weight318.48 g/mol
Exact Mass318.20
IUPAC Name(2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(C)CCCC(C)NC(=O)CSC(C)(C)[C@H](N)C(=O)O
InChIInChI=1S/C15H30N2O3S/c1-10(2)7-6-8-11(3)17-12(18)9-21-15(4,5)13(16)14(19)20/h10-11,13H,6-9,16H2,1-5H3,(H,17,18)(H,19,20)/t11?,13-/m1/s1
InChIKeyNPKKPVFZXQYVHT-GLGOKHISSA-N
XLogP2.24
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminopropylsulfanyl)-N-(6-methylheptan-2-yl)acetamide
CID 66217982
(2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid
CID 114189264
3-amino-3-methyl-N-(6-methylheptan-2-yl)butanamide
CID 64676802
3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 66138255
3-(6-methylheptan-2-ylamino)-3-oxopropanoic acid
CID 62229876
2-amino-N-(6-methylheptan-2-yl)acetamide
CID 60718868
(2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443409
N-(6-methylheptan-2-yl)butanamide
CID 60644759
(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442600
(2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773379
(2R)-2-amino-3-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 106442921
2-amino-2-methyl-N-(6-methylheptan-2-yl)pentanamide;hydrochloride
CID 119673366

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid (CID 106442510) is (2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid is CC(C)CCCC(C)NC(=O)CSC(C)(C)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is NPKKPVFZXQYVHT-GLGOKHISSA-N. The full InChI is InChI=1S/C15H30N2O3S/c1-10(2)7-6-8-11(3)17-12(18)9-21-15(4,5)13(16)14(19)20/h10-11,13H,6-9,16H2,1-5H3,(H,17,18)(H,19,20)/t11?,13-/m1/s1.
What are the key properties of (2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid?
(2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 318.48 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 106442510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).