methyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate

C14H28N2O4 — CID 129404472

IUPACmethyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)COC(C)(C)C
InChIInChI=1S/C14H28N2O4/c1-9(2)7-11(13(18)19-6)16-12(17)10(15)8-20-14(3,4)5/h9-11H,7-8,15H2,1-6H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyLLIDDDSSNSACDK-MNOVXSKESA-N
MW288.39 g/mol
LogP0.83
Rot. Bonds7

About methyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate (PubChem CID 129404472) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate
PubChem CID129404472
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Namemethyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)COC(C)(C)C
InChIInChI=1S/C14H28N2O4/c1-9(2)7-11(13(18)19-6)16-12(17)10(15)8-20-14(3,4)5/h9-11H,7-8,15H2,1-6H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyLLIDDDSSNSACDK-MNOVXSKESA-N
XLogP0.83
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate 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-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 129050762
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024
(2S)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 14059342
methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]pentanoate
CID 112603567
methyl (2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylpentanoate
CID 170220008
methyl 2-(2-hydroxypropanoylamino)-4-methylpentanoate
CID 85353030
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365
methyl 4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 88936057
methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
CID 159698118
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 139051832
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoate
CID 103954730

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate (CID 129404472) is methyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)COC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate?
The InChIKey is LLIDDDSSNSACDK-MNOVXSKESA-N. The full InChI is InChI=1S/C14H28N2O4/c1-9(2)7-11(13(18)19-6)16-12(17)10(15)8-20-14(3,4)5/h9-11H,7-8,15H2,1-6H3,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate has a molecular weight of 288.39 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 129404472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).