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

C18H29N2O5P — CID 70536181

IUPACmethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[methoxy(methyl)phosphoryl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(C(=O)[C@@H](N)Cc1ccccc1)P(C)(=O)OC
InChIInChI=1S/C18H29N2O5P/c1-13(2)11-16(18(22)24-3)20(26(5,23)25-4)17(21)15(19)12-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12,19H2,1-5H3/t15-,16-,26?/m0/s1
InChIKeyXIZPBIMIHMUMKQ-ZIZWBSLWSA-N
MW384.41 g/mol
LogP2.44
Rot. Bonds9

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

methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[methoxy(methyl)phosphoryl]amino]-4-methylpentanoate (PubChem CID 70536181) has the molecular formula C18H29N2O5P and a molecular weight of 384.41 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[methoxy(methyl)phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[methoxy(methyl)phosphoryl]amino]-4-methylpentanoate
PubChem CID70536181
Molecular FormulaC18H29N2O5P
Molecular Weight384.41 g/mol
Exact Mass384.18
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[methoxy(methyl)phosphoryl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(C(=O)[C@@H](N)Cc1ccccc1)P(C)(=O)OC
InChIInChI=1S/C18H29N2O5P/c1-13(2)11-16(18(22)24-3)20(26(5,23)25-4)17(21)15(19)12-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12,19H2,1-5H3/t15-,16-,26?/m0/s1
InChIKeyXIZPBIMIHMUMKQ-ZIZWBSLWSA-N
XLogP2.44
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 67739621
methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate
CID 57270587
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid
CID 118324918
(2R)-2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-phenylpropanamide
CID 78985610
2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70369106
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate
CID 61163621
(2S)-2-amino-N-ethyl-N-(1-methoxypropan-2-yl)-3-phenylpropanamide
CID 61163368
(2R)-2-amino-N-ethyl-N-(1-methoxypropan-2-yl)-3-phenylpropanamide
CID 78985414
4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 61279025

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[methoxy(methyl)phosphoryl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[methoxy(methyl)phosphoryl]amino]-4-methylpentanoate (CID 70536181) is methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[methoxy(methyl)phosphoryl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[methoxy(methyl)phosphoryl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[methoxy(methyl)phosphoryl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N(C(=O)[C@@H](N)Cc1ccccc1)P(C)(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[methoxy(methyl)phosphoryl]amino]-4-methylpentanoate?
The InChIKey is XIZPBIMIHMUMKQ-ZIZWBSLWSA-N. The full InChI is InChI=1S/C18H29N2O5P/c1-13(2)11-16(18(22)24-3)20(26(5,23)25-4)17(21)15(19)12-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12,19H2,1-5H3/t15-,16-,26?/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[methoxy(methyl)phosphoryl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[methoxy(methyl)phosphoryl]amino]-4-methylpentanoate has a molecular weight of 384.41 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[methoxy(methyl)phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 70536181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).