3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid

C8H17NO3S — CID 103266131

IUPAC3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid
SMILESCSCC(C)NCC(O)CC(=O)O
InChIInChI=1S/C8H17NO3S/c1-6(5-13-2)9-4-7(10)3-8(11)12/h6-7,9-10H,3-5H2,1-2H3,(H,11,12)
InChIKeyRHDDQHPVOCALAE-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.16
Rot. Bonds7

About 3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid

3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid (PubChem CID 103266131) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid
PubChem CID103266131
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid
SMILESCSCC(C)NCC(O)CC(=O)O
InChIInChI=1S/C8H17NO3S/c1-6(5-13-2)9-4-7(10)3-8(11)12/h6-7,9-10H,3-5H2,1-2H3,(H,11,12)
InChIKeyRHDDQHPVOCALAE-UHFFFAOYSA-N
XLogP0.16
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic 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

(3S)-3-hydroxy-4-(propan-2-ylamino)butanoic acid
CID 134164837
3-hydroxy-4-methylsulfanylbutanoic acid
CID 82771148
3-hydroxy-4-(pent-4-en-2-ylamino)butanoic acid
CID 103265692
3-hydroxy-4-(4-methoxybutan-2-ylamino)butanoic acid
CID 103254890
5-(1-methylsulfanylpropan-2-ylamino)pentanoic acid
CID 103266088
4-[(1-amino-1-oxopropan-2-yl)amino]-3-hydroxybutanoic acid
CID 103238903
3-hydroxy-4-(1-piperidin-1-ylpropan-2-ylamino)butanoic acid
CID 103247695
4-(1-cyclopropylethylamino)-3-hydroxybutanoic acid
CID 103238569
3-methyl-4-methylsulfanylbutanoic acid
CID 59946362
3-hydroxy-4-[(1-methoxy-3-methylbutan-2-yl)amino]butanoic acid
CID 103254061
3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid
CID 107746256
CID 90459779
CID 90459779

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid?
The IUPAC name of 3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid (CID 103266131) is 3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid is CSCC(C)NCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid?
The InChIKey is RHDDQHPVOCALAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-6(5-13-2)9-4-7(10)3-8(11)12/h6-7,9-10H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid?
3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid has a molecular weight of 207.29 g/mol, XLogP of 0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid is sourced from PubChem (CID 103266131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).