(4R)-2-benzyl-4-(carboxyamino)pentanedioic acid

C13H15NO6 — CID 18594451

IUPAC(4R)-2-benzyl-4-(carboxyamino)pentanedioic acid
SMILESO=C(O)N[C@H](CC(Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C13H15NO6/c15-11(16)9(6-8-4-2-1-3-5-8)7-10(12(17)18)14-13(19)20/h1-5,9-10,14H,6-7H2,(H,15,16)(H,17,18)(H,19,20)/t9?,10-/m1/s1
InChIKeyBTAMALUTDPYLIY-QVDQXJPCSA-N
MW281.26 g/mol
LogP1.04
Rot. Bonds7

About (4R)-2-benzyl-4-(carboxyamino)pentanedioic acid

(4R)-2-benzyl-4-(carboxyamino)pentanedioic acid (PubChem CID 18594451) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is (4R)-2-benzyl-4-(carboxyamino)pentanedioic acid.

Molecular Properties

Compound Name(4R)-2-benzyl-4-(carboxyamino)pentanedioic acid
PubChem CID18594451
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(4R)-2-benzyl-4-(carboxyamino)pentanedioic acid
SMILESO=C(O)N[C@H](CC(Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C13H15NO6/c15-11(16)9(6-8-4-2-1-3-5-8)7-10(12(17)18)14-13(19)20/h1-5,9-10,14H,6-7H2,(H,15,16)(H,17,18)(H,19,20)/t9?,10-/m1/s1
InChIKeyBTAMALUTDPYLIY-QVDQXJPCSA-N
XLogP1.04
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 14606139
2-benzyl-4-methylpentanoic acid
CID 15416243
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68994839
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
azane;2-benzyl-3-hydroxypropanoic acid
CID 70116076
2-benzyl-3-iodopropanoic acid
CID 1542
[(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid
CID 20638357
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
2-benzylbutanedioic acid;ethanol
CID 174894815
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624

Frequently Asked Questions

What is the IUPAC name of (4R)-2-benzyl-4-(carboxyamino)pentanedioic acid?
The IUPAC name of (4R)-2-benzyl-4-(carboxyamino)pentanedioic acid (CID 18594451) is (4R)-2-benzyl-4-(carboxyamino)pentanedioic acid.
What is the SMILES notation for (4R)-2-benzyl-4-(carboxyamino)pentanedioic acid?
The canonical SMILES for (4R)-2-benzyl-4-(carboxyamino)pentanedioic acid is O=C(O)N[C@H](CC(Cc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (4R)-2-benzyl-4-(carboxyamino)pentanedioic acid?
The InChIKey is BTAMALUTDPYLIY-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H15NO6/c15-11(16)9(6-8-4-2-1-3-5-8)7-10(12(17)18)14-13(19)20/h1-5,9-10,14H,6-7H2,(H,15,16)(H,17,18)(H,19,20)/t9?,10-/m1/s1.
What are the key properties of (4R)-2-benzyl-4-(carboxyamino)pentanedioic acid?
(4R)-2-benzyl-4-(carboxyamino)pentanedioic acid has a molecular weight of 281.26 g/mol, XLogP of 1.04, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-benzyl-4-(carboxyamino)pentanedioic acid is sourced from PubChem (CID 18594451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).