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

C9H18N2O4S — CID 107840060

IUPAC(2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
SMILESCSCC(C)CNC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-6(5-16-2)3-10-9(15)11-4-7(12)8(13)14/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t6?,7-/m0/s1
InChIKeyTXHLSOTUVLKNOD-MLWJPKLSSA-N
MW250.32 g/mol
LogP-0.27
Rot. Bonds7

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

(2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid (PubChem CID 107840060) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
PubChem CID107840060
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name(2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
SMILESCSCC(C)CNC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-6(5-16-2)3-10-9(15)11-4-7(12)8(13)14/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t6?,7-/m0/s1
InChIKeyTXHLSOTUVLKNOD-MLWJPKLSSA-N
XLogP-0.27
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic 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

2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 63957312
1-(2-methyl-3-methylsulfanylpropyl)-3-propylurea
CID 115624328
2-[[2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]acetyl]amino]acetic acid
CID 63957321
(2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid
CID 63960300
(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
CID 107837964
2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid
CID 63957961
2-[2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]ethoxy]acetic acid
CID 79463856
2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid
CID 66166957
4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid
CID 65288816
3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 66166107
5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]-5-oxopentanoic acid
CID 63958104
(2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 107837851

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid (CID 107840060) is (2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid is CSCC(C)CNC(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid?
The InChIKey is TXHLSOTUVLKNOD-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-6(5-16-2)3-10-9(15)11-4-7(12)8(13)14/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid?
(2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid has a molecular weight of 250.32 g/mol, XLogP of -0.27, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 107840060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).