methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate

C11H21N3O4 — CID 82961827

IUPACmethyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C11H21N3O4/c1-6(2)9(12)10(16)13-5-8(15)14-7(3)11(17)18-4/h6-7,9H,5,12H2,1-4H3,(H,13,16)(H,14,15)/t7?,9-/m0/s1
InChIKeyDOEFANPAOSHSDZ-NETXQHHPSA-N
MW259.31 g/mol
LogP-1.24
Rot. Bonds6

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

methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate (PubChem CID 82961827) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate
PubChem CID82961827
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Namemethyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C11H21N3O4/c1-6(2)9(12)10(16)13-5-8(15)14-7(3)11(17)18-4/h6-7,9H,5,12H2,1-4H3,(H,13,16)(H,14,15)/t7?,9-/m0/s1
InChIKeyDOEFANPAOSHSDZ-NETXQHHPSA-N
XLogP-1.24
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate with MolForge

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Related Compounds

(2S)-2-amino-N-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-methylbutanamide
CID 103884969
methyl 2-[(2-acetamidoacetyl)amino]propanoate
CID 3128467
(2S)-2-amino-N-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]-3-methylbutanamide
CID 82961919
(2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide
CID 82961438
(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 82964112
methyl (2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]propanoate
CID 134741415
(2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide
CID 103885028
(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 82961749
(2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 104965307
(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid
CID 103927284
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 7004847
(2S)-2-amino-N-[2-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-oxoethyl]-3-methylbutanamide
CID 104873662

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate?
The IUPAC name of methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate (CID 82961827) is methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate is COC(=O)C(C)NC(=O)CNC(=O)[C@@H](N)C(C)C.
What is the InChIKey of methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate?
The InChIKey is DOEFANPAOSHSDZ-NETXQHHPSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-6(2)9(12)10(16)13-5-8(15)14-7(3)11(17)18-4/h6-7,9H,5,12H2,1-4H3,(H,13,16)(H,14,15)/t7?,9-/m0/s1.
What are the key properties of methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate?
methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate has a molecular weight of 259.31 g/mol, XLogP of -1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 82961827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).