(2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid

C9H17N3O4S — CID 106443639

IUPAC(2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCNC(=O)NC(=O)CSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C9H17N3O4S/c1-9(2,6(10)7(14)15)17-4-5(13)12-8(16)11-3/h6H,4,10H2,1-3H3,(H,14,15)(H2,11,12,13,16)/t6-/m0/s1
InChIKeySRRTZUYVDNVVLS-LURJTMIESA-N
MW263.32 g/mol
LogP-0.63
Rot. Bonds5

About (2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid

(2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 106443639) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID106443639
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Name(2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCNC(=O)NC(=O)CSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C9H17N3O4S/c1-9(2,6(10)7(14)15)17-4-5(13)12-8(16)11-3/h6H,4,10H2,1-3H3,(H,14,15)(H2,11,12,13,16)/t6-/m0/s1
InChIKeySRRTZUYVDNVVLS-LURJTMIESA-N
XLogP-0.63
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442698
(2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid
CID 114189264
(2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 106442510
(2S)-2-amino-3-methyl-3-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylbutanoic acid
CID 106443011
(2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443409
(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442600
(2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 106442887
(2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442631
(2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442838
(2R)-2-amino-3-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 106442921
(2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443574
(2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442713

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid (CID 106443639) is (2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid is CNC(=O)NC(=O)CSC(C)(C)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is SRRTZUYVDNVVLS-LURJTMIESA-N. The full InChI is InChI=1S/C9H17N3O4S/c1-9(2,6(10)7(14)15)17-4-5(13)12-8(16)11-3/h6H,4,10H2,1-3H3,(H,14,15)(H2,11,12,13,16)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
(2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 263.32 g/mol, XLogP of -0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 106443639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).