2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid

C17H23NO6 — CID 14606139

IUPAC2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
SMILESCC(C)(C)OC(=O)NC(CC(Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C17H23NO6/c1-17(2,3)24-16(23)18-13(15(21)22)10-12(14(19)20)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)
InChIKeyXIXKMSRXBYUXOF-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.30
Rot. Bonds7

About 2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid

2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid (PubChem CID 14606139) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid.

Molecular Properties

Compound Name2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
PubChem CID14606139
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
SMILESCC(C)(C)OC(=O)NC(CC(Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C17H23NO6/c1-17(2,3)24-16(23)18-13(15(21)22)10-12(14(19)20)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)
InChIKeyXIXKMSRXBYUXOF-UHFFFAOYSA-N
XLogP2.30
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68994839
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
(4R)-2-benzyl-4-(carboxyamino)pentanedioic acid
CID 18594451

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
The IUPAC name of 2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid (CID 14606139) is 2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid.
What is the SMILES notation for 2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
The canonical SMILES for 2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid is CC(C)(C)OC(=O)NC(CC(Cc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
The InChIKey is XIXKMSRXBYUXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-17(2,3)24-16(23)18-13(15(21)22)10-12(14(19)20)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,23)(H,19,20)(H,21,22).
What are the key properties of 2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid has a molecular weight of 337.37 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid is sourced from PubChem (CID 14606139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).