(2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid

C12H24N2O3S — CID 63960300

IUPAC(2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCC(C)CSC)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-5-9(3)10(11(15)16)14-12(17)13-6-8(2)7-18-4/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)/t8?,9?,10-/m0/s1
InChIKeyLHVTXYWLSQMTOI-RTBKNWGFSA-N
MW276.40 g/mol
LogP1.78
Rot. Bonds8

About (2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid

(2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid (PubChem CID 63960300) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid
PubChem CID63960300
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name(2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCC(C)CSC)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-5-9(3)10(11(15)16)14-12(17)13-6-8(2)7-18-4/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)/t8?,9?,10-/m0/s1
InChIKeyLHVTXYWLSQMTOI-RTBKNWGFSA-N
XLogP1.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid
CID 63957961
(2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 63957297
2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 63957312
(2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid
CID 103997545
(2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 107840060
3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid
CID 43183431
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 54955257
(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 40654470
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
1-(2-methyl-3-methylsulfanylpropyl)-3-propylurea
CID 115624328

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid (CID 63960300) is (2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid is CCC(C)[C@H](NC(=O)NCC(C)CSC)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid?
The InChIKey is LHVTXYWLSQMTOI-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-5-9(3)10(11(15)16)14-12(17)13-6-8(2)7-18-4/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)/t8?,9?,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid?
(2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid has a molecular weight of 276.40 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 63960300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).