methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate

C9H18N2O4 — CID 101237851

IUPACmethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C9H18N2O4/c1-5(2)7(10)8(13)11-6(4-12)9(14)15-3/h5-7,12H,4,10H2,1-3H3,(H,11,13)/t6-,7-/m0/s1
InChIKeyGGXFZQAYOOSTCC-BQBZGAKWSA-N
MW218.25 g/mol
LogP-1.38
Rot. Bonds5

About methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate (PubChem CID 101237851) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate
PubChem CID101237851
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C9H18N2O4/c1-5(2)7(10)8(13)11-6(4-12)9(14)15-3/h5-7,12H,4,10H2,1-3H3,(H,11,13)/t6-,7-/m0/s1
InChIKeyGGXFZQAYOOSTCC-BQBZGAKWSA-N
XLogP-1.38
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate 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

methyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate
CID 107856870
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 145459036
methyl 2-[(2-amino-3-methylpentanoyl)amino]butanoate
CID 119709055
methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
CID 159698118
methyl 2-(carbamoylamino)-3-hydroxypropanoate
CID 43311462
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 145459053
(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107825208
(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 113342344
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18232510
(2S,3R)-2-amino-N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-hydroxybutanamide
CID 153393689
methyl 3-hydroxy-2-(2-methylpropoxycarbonylamino)propanoate
CID 43407128

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate (CID 101237851) is methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate?
The InChIKey is GGXFZQAYOOSTCC-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-5(2)7(10)8(13)11-6(4-12)9(14)15-3/h5-7,12H,4,10H2,1-3H3,(H,11,13)/t6-,7-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate has a molecular weight of 218.25 g/mol, XLogP of -1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 101237851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).