benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate

C25H32N2O6 — CID 54211161

IUPACbenzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate
SMILESCCCCOC(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C25H32N2O6/c1-2-3-14-32-25(31)27-22(16-23(29)33-18-20-12-8-5-9-13-20)24(30)26-21(17-28)15-19-10-6-4-7-11-19/h4-13,21-22,28H,2-3,14-18H2,1H3,(H,26,30)(H,27,31)/t21-,22+/m0/s1
InChIKeyPWARPNDJWTVTDP-FCHUYYIVSA-N
MW456.54 g/mol
LogP2.73
Rot. Bonds13

About benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate

benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate (PubChem CID 54211161) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate
PubChem CID54211161
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Namebenzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate
SMILESCCCCOC(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C25H32N2O6/c1-2-3-14-32-25(31)27-22(16-23(29)33-18-20-12-8-5-9-13-20)24(30)26-21(17-28)15-19-10-6-4-7-11-19/h4-13,21-22,28H,2-3,14-18H2,1H3,(H,26,30)(H,27,31)/t21-,22+/m0/s1
InChIKeyPWARPNDJWTVTDP-FCHUYYIVSA-N
XLogP2.73
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate with MolForge

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Related Compounds

butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 151882072
3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
CID 141381989
benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate
CID 151158685
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
butyl (3S)-4-[[1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 89404287
3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid
CID 70169586
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
benzyl N-[(2S)-1-(4-ethoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 15222817
butyl (3S)-4-[[(2S)-3-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 89313239
dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate
CID 69143266

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate (CID 54211161) is benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate is CCCCOC(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate?
The InChIKey is PWARPNDJWTVTDP-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-2-3-14-32-25(31)27-22(16-23(29)33-18-20-12-8-5-9-13-20)24(30)26-21(17-28)15-19-10-6-4-7-11-19/h4-13,21-22,28H,2-3,14-18H2,1H3,(H,26,30)(H,27,31)/t21-,22+/m0/s1.
What are the key properties of benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate?
benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 456.54 g/mol, XLogP of 2.73, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 54211161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).