benzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate

C30H35N3O5 — CID 131722734

IUPACbenzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@H](C(=O)N[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O)c1ccccc1
InChIInChI=1S/C30H35N3O5/c1-30(2,3)23-17-21(15-16-25(23)34)18-24(27(31)35)32-28(36)26(22-13-9-6-10-14-22)33(4)29(37)38-19-20-11-7-5-8-12-20/h5-17,24,26,34H,18-19H2,1-4H3,(H2,31,35)(H,32,36)/t24-,26-/m0/s1
InChIKeyLKLXASYGTOJWQI-AHWVRZQESA-N
MW517.63 g/mol
LogP4.21
Rot. Bonds9

About benzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate

benzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate (PubChem CID 131722734) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is benzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate
PubChem CID131722734
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Namebenzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@H](C(=O)N[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O)c1ccccc1
InChIInChI=1S/C30H35N3O5/c1-30(2,3)23-17-21(15-16-25(23)34)18-24(27(31)35)32-28(36)26(22-13-9-6-10-14-22)33(4)29(37)38-19-20-11-7-5-8-12-20/h5-17,24,26,34H,18-19H2,1-4H3,(H2,31,35)(H,32,36)/t24-,26-/m0/s1
InChIKeyLKLXASYGTOJWQI-AHWVRZQESA-N
XLogP4.21
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate with MolForge

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Related Compounds

(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,3-dimethylbutanamide
CID 44583347
2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 154620312
benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 44724470
tert-butyl N-[1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10598474
2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 146451657
tert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate
CID 10257410
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18049295
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate (CID 131722734) is benzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)[C@H](C(=O)N[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O)c1ccccc1.
What is the InChIKey of benzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate?
The InChIKey is LKLXASYGTOJWQI-AHWVRZQESA-N. The full InChI is InChI=1S/C30H35N3O5/c1-30(2,3)23-17-21(15-16-25(23)34)18-24(27(31)35)32-28(36)26(22-13-9-6-10-14-22)33(4)29(37)38-19-20-11-7-5-8-12-20/h5-17,24,26,34H,18-19H2,1-4H3,(H2,31,35)(H,32,36)/t24-,26-/m0/s1.
What are the key properties of benzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate?
benzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate has a molecular weight of 517.63 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-[[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]-N-methylcarbamate is sourced from PubChem (CID 131722734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).