2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid

C20H21NO6 — CID 14887414

IUPAC2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO6/c22-18(23)12-11-17(19(24)25)21(13-15-7-3-1-4-8-15)20(26)27-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,22,23)(H,24,25)
InChIKeySXXYZRSVDFXXDF-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.14
Rot. Bonds9

About 2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid

2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid (PubChem CID 14887414) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
PubChem CID14887414
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO6/c22-18(23)12-11-17(19(24)25)21(13-15-7-3-1-4-8-15)20(26)27-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,22,23)(H,24,25)
InChIKeySXXYZRSVDFXXDF-UHFFFAOYSA-N
XLogP3.14
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid
CID 70041413
benzyl N-[(2R)-1,5-diamino-1-oxopentan-2-yl]-N-[(4-hydroxyphenyl)methyl]carbamate
CID 67793119
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
(2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate
CID 164987859
2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid
CID 103089388
benzyl N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 10883306
(2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid
CID 67577410
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 141142502
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
(4S)-4-[formyl(phenylmethoxy)amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 97050480

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid?
The IUPAC name of 2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid (CID 14887414) is 2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid?
The canonical SMILES for 2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid is O=C(O)CCC(C(=O)O)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid?
The InChIKey is SXXYZRSVDFXXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c22-18(23)12-11-17(19(24)25)21(13-15-7-3-1-4-8-15)20(26)27-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,22,23)(H,24,25).
What are the key properties of 2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid?
2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid has a molecular weight of 371.39 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid is sourced from PubChem (CID 14887414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).