methyl (2S)-2-(N-[2-[[(1-amino-2-oxo-2-phenylmethoxyethyl)-methoxyphosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate

C33H41N2O7P — CID 70141432

IUPACmethyl (2S)-2-(N-[2-[[(1-amino-2-oxo-2-phenylmethoxyethyl)-methoxyphosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)C(CC(C)C)CP(=O)(OC)C(N)C(=O)OCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H41N2O7P/c1-23(2)20-28(22-43(39,41-5)30(34)33(38)42-21-25-12-8-6-9-13-25)31(36)35(24(3)32(37)40-4)29-18-16-27(17-19-29)26-14-10-7-11-15-26/h6-19,23-24,28,30H,20-22,34H2,1-5H3/t24-,28?,30?,43?/m0/s1
InChIKeyQJIKUKKPLPGZLC-FJVVTSDFSA-N
MW608.67 g/mol
LogP5.86
Rot. Bonds14

About methyl (2S)-2-(N-[2-[[(1-amino-2-oxo-2-phenylmethoxyethyl)-methoxyphosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate

methyl (2S)-2-(N-[2-[[(1-amino-2-oxo-2-phenylmethoxyethyl)-methoxyphosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate (PubChem CID 70141432) has the molecular formula C33H41N2O7P and a molecular weight of 608.67 g/mol. Its IUPAC name is methyl (2S)-2-(N-[2-[[(1-amino-2-oxo-2-phenylmethoxyethyl)-methoxyphosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(N-[2-[[(1-amino-2-oxo-2-phenylmethoxyethyl)-methoxyphosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate
PubChem CID70141432
Molecular FormulaC33H41N2O7P
Molecular Weight608.67 g/mol
Exact Mass608.27
IUPAC Namemethyl (2S)-2-(N-[2-[[(1-amino-2-oxo-2-phenylmethoxyethyl)-methoxyphosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)C(CC(C)C)CP(=O)(OC)C(N)C(=O)OCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H41N2O7P/c1-23(2)20-28(22-43(39,41-5)30(34)33(38)42-21-25-12-8-6-9-13-25)31(36)35(24(3)32(37)40-4)29-18-16-27(17-19-29)26-14-10-7-11-15-26/h6-19,23-24,28,30H,20-22,34H2,1-5H3/t24-,28?,30?,43?/m0/s1
InChIKeyQJIKUKKPLPGZLC-FJVVTSDFSA-N
XLogP5.86
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate
CID 67649039
(3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid
CID 18610669
(2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid
CID 67649110
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
2-[[[3-(benzylamino)phenyl]methyl-methoxyphosphoryl]methyl]-N-(4-methoxyphenyl)-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide
CID 70290252
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
CID 18661239
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
methyl 2-[[methoxy-[1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-5-phenylpentanoate
CID 154261371
3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
CID 14861668

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(N-[2-[[(1-amino-2-oxo-2-phenylmethoxyethyl)-methoxyphosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate?
The IUPAC name of methyl (2S)-2-(N-[2-[[(1-amino-2-oxo-2-phenylmethoxyethyl)-methoxyphosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate (CID 70141432) is methyl (2S)-2-(N-[2-[[(1-amino-2-oxo-2-phenylmethoxyethyl)-methoxyphosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate.
What is the SMILES notation for methyl (2S)-2-(N-[2-[[(1-amino-2-oxo-2-phenylmethoxyethyl)-methoxyphosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate?
The canonical SMILES for methyl (2S)-2-(N-[2-[[(1-amino-2-oxo-2-phenylmethoxyethyl)-methoxyphosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate is COC(=O)[C@H](C)N(C(=O)C(CC(C)C)CP(=O)(OC)C(N)C(=O)OCc1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl (2S)-2-(N-[2-[[(1-amino-2-oxo-2-phenylmethoxyethyl)-methoxyphosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate?
The InChIKey is QJIKUKKPLPGZLC-FJVVTSDFSA-N. The full InChI is InChI=1S/C33H41N2O7P/c1-23(2)20-28(22-43(39,41-5)30(34)33(38)42-21-25-12-8-6-9-13-25)31(36)35(24(3)32(37)40-4)29-18-16-27(17-19-29)26-14-10-7-11-15-26/h6-19,23-24,28,30H,20-22,34H2,1-5H3/t24-,28?,30?,43?/m0/s1.
What are the key properties of methyl (2S)-2-(N-[2-[[(1-amino-2-oxo-2-phenylmethoxyethyl)-methoxyphosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate?
methyl (2S)-2-(N-[2-[[(1-amino-2-oxo-2-phenylmethoxyethyl)-methoxyphosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate has a molecular weight of 608.67 g/mol, XLogP of 5.86, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(N-[2-[[(1-amino-2-oxo-2-phenylmethoxyethyl)-methoxyphosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate is sourced from PubChem (CID 70141432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).