(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid

C26H31NO7 — CID 89120399

IUPAC(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](C/C=C/c1ccc(OCc2ccccc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C26H31NO7/c1-26(2,3)34-25(32)27-22(24(30)31)16-20(23(28)29)11-7-10-18-12-14-21(15-13-18)33-17-19-8-5-4-6-9-19/h4-10,12-15,20,22H,11,16-17H2,1-3H3,(H,27,32)(H,28,29)(H,30,31)/b10-7+/t20-,22-/m0/s1
InChIKeyUAYNGOCVYZYGLZ-RSDUVYJRSA-N
MW469.53 g/mol
LogP4.74
Rot. Bonds11

About (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid

(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid (PubChem CID 89120399) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid
PubChem CID89120399
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](C/C=C/c1ccc(OCc2ccccc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C26H31NO7/c1-26(2,3)34-25(32)27-22(24(30)31)16-20(23(28)29)11-7-10-18-12-14-21(15-13-18)33-17-19-8-5-4-6-9-19/h4-10,12-15,20,22H,11,16-17H2,1-3H3,(H,27,32)(H,28,29)(H,30,31)/b10-7+/t20-,22-/m0/s1
InChIKeyUAYNGOCVYZYGLZ-RSDUVYJRSA-N
XLogP4.74
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 14606139
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
(E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid
CID 100974902
(2R)-4-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]pentanoic acid
CID 122037396
(E)-5-phenyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pent-4-enoic acid
CID 68653712
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate
CID 125411765
tert-butyl (E,2S)-5-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 11189223
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4-(2-phenylmethoxyphenyl)pentanoic acid
CID 175725171
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid?
The IUPAC name of (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid (CID 89120399) is (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid.
What is the SMILES notation for (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid?
The canonical SMILES for (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid is CC(C)(C)OC(=O)N[C@@H](C[C@H](C/C=C/c1ccc(OCc2ccccc2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid?
The InChIKey is UAYNGOCVYZYGLZ-RSDUVYJRSA-N. The full InChI is InChI=1S/C26H31NO7/c1-26(2,3)34-25(32)27-22(24(30)31)16-20(23(28)29)11-7-10-18-12-14-21(15-13-18)33-17-19-8-5-4-6-9-19/h4-10,12-15,20,22H,11,16-17H2,1-3H3,(H,27,32)(H,28,29)(H,30,31)/b10-7+/t20-,22-/m0/s1.
What are the key properties of (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid?
(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid has a molecular weight of 469.53 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pentanedioic acid is sourced from PubChem (CID 89120399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).