tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C24H33N3O4 — CID 11166245

IUPACtert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](N)CCOCc1ccccc1
InChIInChI=1S/C24H33N3O4/c1-24(2,3)31-23(29)26-20(16-18-10-6-4-7-11-18)22(28)27-21(25)14-15-30-17-19-12-8-5-9-13-19/h4-13,20-21H,14-17,25H2,1-3H3,(H,26,29)(H,27,28)/t20-,21-/m0/s1
InChIKeyVTBUMMJXDLPIBG-SFTDATJTSA-N
MW427.55 g/mol
LogP3.13
Rot. Bonds10

About tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 11166245) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID11166245
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Nametert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](N)CCOCc1ccccc1
InChIInChI=1S/C24H33N3O4/c1-24(2,3)31-23(29)26-20(16-18-10-6-4-7-11-18)22(28)27-21(25)14-15-30-17-19-12-8-5-9-13-19/h4-13,20-21H,14-17,25H2,1-3H3,(H,26,29)(H,27,28)/t20-,21-/m0/s1
InChIKeyVTBUMMJXDLPIBG-SFTDATJTSA-N
XLogP3.13
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 154718207
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
CID 59217779
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102407295
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 11166245) is tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](N)CCOCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is VTBUMMJXDLPIBG-SFTDATJTSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-24(2,3)31-23(29)26-20(16-18-10-6-4-7-11-18)22(28)27-21(25)14-15-30-17-19-12-8-5-9-13-19/h4-13,20-21H,14-17,25H2,1-3H3,(H,26,29)(H,27,28)/t20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 427.55 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 11166245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).