methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate

C15H22N2O3 — CID 104898337

IUPACmethyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)c1ccccc1
InChIInChI=1S/C15H22N2O3/c1-10(2)9-12(15(19)20-3)17-14(18)13(16)11-7-5-4-6-8-11/h4-8,10,12-13H,9,16H2,1-3H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyUYTOQHCKWUMXEJ-STQMWFEESA-N
MW278.35 g/mol
LogP1.39
Rot. Bonds6

About methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate (PubChem CID 104898337) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate
PubChem CID104898337
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)c1ccccc1
InChIInChI=1S/C15H22N2O3/c1-10(2)9-12(15(19)20-3)17-14(18)13(16)11-7-5-4-6-8-11/h4-8,10,12-13H,9,16H2,1-3H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyUYTOQHCKWUMXEJ-STQMWFEESA-N
XLogP1.39
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylpentanoate
CID 106312676
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
methyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate
CID 62877206
methyl 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate
CID 115286243
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
methyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate
CID 103954898
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
2-amino-N-(5-methylhexan-2-yl)-2-phenylacetamide
CID 43579340
2-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid
CID 10390668
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
2-[[(2S)-2-amino-2-phenylacetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 104898298
2-amino-2-phenyl-N-propan-2-ylacetamide;hydrochloride
CID 22262716

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate (CID 104898337) is methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate?
The InChIKey is UYTOQHCKWUMXEJ-STQMWFEESA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)9-12(15(19)20-3)17-14(18)13(16)11-7-5-4-6-8-11/h4-8,10,12-13H,9,16H2,1-3H3,(H,17,18)/t12-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate has a molecular weight of 278.35 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 104898337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).