(2S)-5-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C32H46N2O6 — CID 130235454

IUPAC(2S)-5-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCCCCc1ccc(-c2ccc(CN(CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C32H46N2O6/c1-8-9-11-23-13-17-25(18-14-23)26-19-15-24(16-20-26)22-34(30(38)40-32(5,6)7)21-10-12-27(28(35)36)33-29(37)39-31(2,3)4/h13-20,27H,8-12,21-22H2,1-7H3,(H,33,37)(H,35,36)/t27-/m0/s1
InChIKeyZHEHWUGKKVNVOD-MHZLTWQESA-N
MW554.73 g/mol
LogP7.19
Rot. Bonds12

About (2S)-5-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-5-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 130235454) has the molecular formula C32H46N2O6 and a molecular weight of 554.73 g/mol. Its IUPAC name is (2S)-5-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID130235454
Molecular FormulaC32H46N2O6
Molecular Weight554.73 g/mol
Exact Mass554.34
IUPAC Name(2S)-5-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCCCCc1ccc(-c2ccc(CN(CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C32H46N2O6/c1-8-9-11-23-13-17-25(18-14-23)26-19-15-24(16-20-26)22-34(30(38)40-32(5,6)7)21-10-12-27(28(35)36)33-29(37)39-31(2,3)4/h13-20,27H,8-12,21-22H2,1-7H3,(H,33,37)(H,35,36)/t27-/m0/s1
InChIKeyZHEHWUGKKVNVOD-MHZLTWQESA-N
XLogP7.19
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 170334370
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
CID 70646200
(2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid
CID 158668309
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 156757817
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 69270454
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-oxopentyl)phenyl]propanoic acid
CID 68898546
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-5-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 130235454) is (2S)-5-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CCCCc1ccc(-c2ccc(CN(CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of (2S)-5-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is ZHEHWUGKKVNVOD-MHZLTWQESA-N. The full InChI is InChI=1S/C32H46N2O6/c1-8-9-11-23-13-17-25(18-14-23)26-19-15-24(16-20-26)22-34(30(38)40-32(5,6)7)21-10-12-27(28(35)36)33-29(37)39-31(2,3)4/h13-20,27H,8-12,21-22H2,1-7H3,(H,33,37)(H,35,36)/t27-/m0/s1.
What are the key properties of (2S)-5-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-5-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 554.73 g/mol, XLogP of 7.19, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[4-(4-butylphenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 130235454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).