methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate

C16H24N2O3 — CID 7370970

IUPACmethyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-11(2)9-14(16(20)21-3)18-15(19)13(17)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyHGVNLOSOAISYIT-KGLIPLIRSA-N
MW292.38 g/mol
LogP1.26
Rot. Bonds7

About methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 7370970) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID7370970
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-11(2)9-14(16(20)21-3)18-15(19)13(17)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyHGVNLOSOAISYIT-KGLIPLIRSA-N
XLogP1.26
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 7370970) is methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is HGVNLOSOAISYIT-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)9-14(16(20)21-3)18-15(19)13(17)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,18,19)/t13-,14+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 292.38 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 7370970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).