tert-butyl 2-amino-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate

C31H37N3O6 — CID 91409625

IUPACtert-butyl 2-amino-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)C(N)CNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H37N3O6/c1-31(2,3)40-29(36)26(32)19-33-28(35)27(34-30(37)39-21-24-12-8-5-9-13-24)18-22-14-16-25(17-15-22)38-20-23-10-6-4-7-11-23/h4-17,26-27H,18-21,32H2,1-3H3,(H,33,35)(H,34,37)/t26?,27-/m0/s1
InChIKeyANELYNHRKHGHRM-GEVKEYJPSA-N
MW547.65 g/mol
LogP3.89
Rot. Bonds12

About tert-butyl 2-amino-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate

tert-butyl 2-amino-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate (PubChem CID 91409625) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is tert-butyl 2-amino-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate
PubChem CID91409625
Molecular FormulaC31H37N3O6
Molecular Weight547.65 g/mol
Exact Mass547.27
IUPAC Nametert-butyl 2-amino-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)C(N)CNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H37N3O6/c1-31(2,3)40-29(36)26(32)19-33-28(35)27(34-30(37)39-21-24-12-8-5-9-13-24)18-22-14-16-25(17-15-22)38-20-23-10-6-4-7-11-23/h4-17,26-27H,18-21,32H2,1-3H3,(H,33,35)(H,34,37)/t26?,27-/m0/s1
InChIKeyANELYNHRKHGHRM-GEVKEYJPSA-N
XLogP3.89
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57152503
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
benzyl 2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]acetate
CID 12854305
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethylamino)propan-2-yl]carbamate
CID 70068071
benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate
CID 90301490
benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
CID 2973242
benzyl N-[(2S)-4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11339458
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 11519908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate?
The IUPAC name of tert-butyl 2-amino-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate (CID 91409625) is tert-butyl 2-amino-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-amino-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate is CC(C)(C)OC(=O)C(N)CNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 2-amino-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate?
The InChIKey is ANELYNHRKHGHRM-GEVKEYJPSA-N. The full InChI is InChI=1S/C31H37N3O6/c1-31(2,3)40-29(36)26(32)19-33-28(35)27(34-30(37)39-21-24-12-8-5-9-13-24)18-22-14-16-25(17-15-22)38-20-23-10-6-4-7-11-23/h4-17,26-27H,18-21,32H2,1-3H3,(H,33,35)(H,34,37)/t26?,27-/m0/s1.
What are the key properties of tert-butyl 2-amino-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate?
tert-butyl 2-amino-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate has a molecular weight of 547.65 g/mol, XLogP of 3.89, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate is sourced from PubChem (CID 91409625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).