(2S,4R)-2-amino-4-[2-(phenylmethoxycarbonylamino)ethyl]pentanedioic acid

C15H20N2O6 — CID 71574836

IUPAC(2S,4R)-2-amino-4-[2-(phenylmethoxycarbonylamino)ethyl]pentanedioic acid
SMILESN[C@@H](C[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H20N2O6/c16-12(14(20)21)8-11(13(18)19)6-7-17-15(22)23-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9,16H2,(H,17,22)(H,18,19)(H,20,21)/t11-,12+/m1/s1
InChIKeyFOWLPLJQDVNWOP-NEPJUHHUSA-N
MW324.33 g/mol
LogP0.81
Rot. Bonds9

About (2S,4R)-2-amino-4-[2-(phenylmethoxycarbonylamino)ethyl]pentanedioic acid

(2S,4R)-2-amino-4-[2-(phenylmethoxycarbonylamino)ethyl]pentanedioic acid (PubChem CID 71574836) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[2-(phenylmethoxycarbonylamino)ethyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-[2-(phenylmethoxycarbonylamino)ethyl]pentanedioic acid
PubChem CID71574836
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name(2S,4R)-2-amino-4-[2-(phenylmethoxycarbonylamino)ethyl]pentanedioic acid
SMILESN[C@@H](C[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H20N2O6/c16-12(14(20)21)8-11(13(18)19)6-7-17-15(22)23-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9,16H2,(H,17,22)(H,18,19)(H,20,21)/t11-,12+/m1/s1
InChIKeyFOWLPLJQDVNWOP-NEPJUHHUSA-N
XLogP0.81
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-[2-(phenylmethoxycarbonylamino)ethyl]pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-[2-(phenylmethoxycarbonylamino)ethyl]pentanedioic acid (CID 71574836) is (2S,4R)-2-amino-4-[2-(phenylmethoxycarbonylamino)ethyl]pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-[2-(phenylmethoxycarbonylamino)ethyl]pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-[2-(phenylmethoxycarbonylamino)ethyl]pentanedioic acid is N[C@@H](C[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-[2-(phenylmethoxycarbonylamino)ethyl]pentanedioic acid?
The InChIKey is FOWLPLJQDVNWOP-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H20N2O6/c16-12(14(20)21)8-11(13(18)19)6-7-17-15(22)23-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9,16H2,(H,17,22)(H,18,19)(H,20,21)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-2-amino-4-[2-(phenylmethoxycarbonylamino)ethyl]pentanedioic acid?
(2S,4R)-2-amino-4-[2-(phenylmethoxycarbonylamino)ethyl]pentanedioic acid has a molecular weight of 324.33 g/mol, XLogP of 0.81, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-amino-4-[2-(phenylmethoxycarbonylamino)ethyl]pentanedioic acid is sourced from PubChem (CID 71574836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).