benzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate

C28H28N2O7 — CID 11123993

IUPACbenzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
SMILESCC(=O)OC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H28N2O7/c1-20(31)37-26(27(33)35-18-22-13-7-3-8-14-22)30-25(32)24(17-21-11-5-2-6-12-21)29-28(34)36-19-23-15-9-4-10-16-23/h2-16,24,26H,17-19H2,1H3,(H,29,34)(H,30,32)/t24-,26?/m0/s1
InChIKeyNAVPQVVSWPWYSI-QSAPEBAKSA-N
MW504.54 g/mol
LogP3.27
Rot. Bonds11

About benzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate

benzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate (PubChem CID 11123993) has the molecular formula C28H28N2O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is benzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
PubChem CID11123993
Molecular FormulaC28H28N2O7
Molecular Weight504.54 g/mol
Exact Mass504.19
IUPAC Namebenzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
SMILESCC(=O)OC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H28N2O7/c1-20(31)37-26(27(33)35-18-22-13-7-3-8-14-22)30-25(32)24(17-21-11-5-2-6-12-21)29-28(34)36-19-23-15-9-4-10-16-23/h2-16,24,26H,17-19H2,1H3,(H,29,34)(H,30,32)/t24-,26?/m0/s1
InChIKeyNAVPQVVSWPWYSI-QSAPEBAKSA-N
XLogP3.27
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 14377778
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
(2S)-3-oxo-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 102188750
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
[(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 15381211
2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
CID 22843570
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[(2S)-1-oxo-1-[(1-oxo-1,3-diphenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamate
CID 12968144

Frequently Asked Questions

What is the IUPAC name of benzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The IUPAC name of benzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate (CID 11123993) is benzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The canonical SMILES for benzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate is CC(=O)OC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The InChIKey is NAVPQVVSWPWYSI-QSAPEBAKSA-N. The full InChI is InChI=1S/C28H28N2O7/c1-20(31)37-26(27(33)35-18-22-13-7-3-8-14-22)30-25(32)24(17-21-11-5-2-6-12-21)29-28(34)36-19-23-15-9-4-10-16-23/h2-16,24,26H,17-19H2,1H3,(H,29,34)(H,30,32)/t24-,26?/m0/s1.
What are the key properties of benzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
benzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate has a molecular weight of 504.54 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate is sourced from PubChem (CID 11123993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).