benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate

C39H36N2O5 — CID 11157796

IUPACbenzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate
SMILESO=C(C[C@@H](CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H36N2O5/c42-36(41-39(33-20-10-3-11-21-33,34-22-12-4-13-23-34)35-24-14-5-15-25-35)26-32(37(43)45-28-30-16-6-1-7-17-30)27-40-38(44)46-29-31-18-8-2-9-19-31/h1-25,32H,26-29H2,(H,40,44)(H,41,42)/t32-/m0/s1
InChIKeyMVUJYPVYQLVYRR-YTTGMZPUSA-N
MW612.73 g/mol
LogP6.77
Rot. Bonds13

About benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate

benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate (PubChem CID 11157796) has the molecular formula C39H36N2O5 and a molecular weight of 612.73 g/mol. Its IUPAC name is benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate
PubChem CID11157796
Molecular FormulaC39H36N2O5
Molecular Weight612.73 g/mol
Exact Mass612.26
IUPAC Namebenzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate
SMILESO=C(C[C@@H](CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H36N2O5/c42-36(41-39(33-20-10-3-11-21-33,34-22-12-4-13-23-34)35-24-14-5-15-25-35)26-32(37(43)45-28-30-16-6-1-7-17-30)27-40-38(44)46-29-31-18-8-2-9-19-31/h1-25,32H,26-29H2,(H,40,44)(H,41,42)/t32-/m0/s1
InChIKeyMVUJYPVYQLVYRR-YTTGMZPUSA-N
XLogP6.77
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-amino-4-oxo-4-(tritylamino)butanoate
CID 11488105
benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate
CID 11388759
(2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid
CID 156758866
benzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 158370703
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 11449782
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-[(4S)-5-dimethylsilyloxy-6,6-dimethyl-1-oxo-1-(tritylamino)heptan-4-yl]carbamate
CID 173248538
benzyl (2R)-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxycarbonylamino)propanoate
CID 153440550
benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 134608665
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
(2S)-2-fluoro-3-(phenylmethoxycarbonylamino)propanoic acid
CID 14683731

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate?
The IUPAC name of benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate (CID 11157796) is benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate.
What is the SMILES notation for benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate?
The canonical SMILES for benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate is O=C(C[C@@H](CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate?
The InChIKey is MVUJYPVYQLVYRR-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H36N2O5/c42-36(41-39(33-20-10-3-11-21-33,34-22-12-4-13-23-34)35-24-14-5-15-25-35)26-32(37(43)45-28-30-16-6-1-7-17-30)27-40-38(44)46-29-31-18-8-2-9-19-31/h1-25,32H,26-29H2,(H,40,44)(H,41,42)/t32-/m0/s1.
What are the key properties of benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate?
benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate has a molecular weight of 612.73 g/mol, XLogP of 6.77, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate is sourced from PubChem (CID 11157796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).