tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

C27H37N3O5 — CID 70437580

IUPACtert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CCCc2ccccc2)[C@H](C)C(N)=O)cc1
InChIInChI=1S/C27H37N3O5/c1-19(24(28)31)30(17-9-12-20-10-7-6-8-11-20)25(32)23(29-26(33)35-27(2,3)4)18-21-13-15-22(34-5)16-14-21/h6-8,10-11,13-16,19,23H,9,12,17-18H2,1-5H3,(H2,28,31)(H,29,33)/t19-,23+/m1/s1
InChIKeyGJVRCOJSZIGUTB-XXBNENTESA-N
MW483.61 g/mol
LogP3.47
Rot. Bonds11

About tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 70437580) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID70437580
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Nametert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CCCc2ccccc2)[C@H](C)C(N)=O)cc1
InChIInChI=1S/C27H37N3O5/c1-19(24(28)31)30(17-9-12-20-10-7-6-8-11-20)25(32)23(29-26(33)35-27(2,3)4)18-21-13-15-22(34-5)16-14-21/h6-8,10-11,13-16,19,23H,9,12,17-18H2,1-5H3,(H2,28,31)(H,29,33)/t19-,23+/m1/s1
InChIKeyGJVRCOJSZIGUTB-XXBNENTESA-N
XLogP3.47
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 54273530
[4-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylphenyl] benzyl carbonate
CID 54387268
methyl 4-[3-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]benzoate
CID 70386010
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 54114918
tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 54475906
tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-pyridin-3-ylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 54035221
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2S)-2-amino-3-phenylpropyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 67342808
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 68690827
methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (CID 70437580) is tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CCCc2ccccc2)[C@H](C)C(N)=O)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is GJVRCOJSZIGUTB-XXBNENTESA-N. The full InChI is InChI=1S/C27H37N3O5/c1-19(24(28)31)30(17-9-12-20-10-7-6-8-11-20)25(32)23(29-26(33)35-27(2,3)4)18-21-13-15-22(34-5)16-14-21/h6-8,10-11,13-16,19,23H,9,12,17-18H2,1-5H3,(H2,28,31)(H,29,33)/t19-,23+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 483.61 g/mol, XLogP of 3.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70437580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).