(2S,4R)-2-amino-4-[3-oxo-3-(phenylmethoxyamino)propyl]pentanedioic acid

C15H20N2O6 — CID 71574834

IUPAC(2S,4R)-2-amino-4-[3-oxo-3-(phenylmethoxyamino)propyl]pentanedioic acid
SMILESN[C@@H](C[C@@H](CCC(=O)NOCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H20N2O6/c16-12(15(21)22)8-11(14(19)20)6-7-13(18)17-23-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9,16H2,(H,17,18)(H,19,20)(H,21,22)/t11-,12+/m1/s1
InChIKeyZKSKFGAGRKUTPH-NEPJUHHUSA-N
MW324.33 g/mol
LogP0.52
Rot. Bonds10

About (2S,4R)-2-amino-4-[3-oxo-3-(phenylmethoxyamino)propyl]pentanedioic acid

(2S,4R)-2-amino-4-[3-oxo-3-(phenylmethoxyamino)propyl]pentanedioic acid (PubChem CID 71574834) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[3-oxo-3-(phenylmethoxyamino)propyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-[3-oxo-3-(phenylmethoxyamino)propyl]pentanedioic acid
PubChem CID71574834
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name(2S,4R)-2-amino-4-[3-oxo-3-(phenylmethoxyamino)propyl]pentanedioic acid
SMILESN[C@@H](C[C@@H](CCC(=O)NOCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H20N2O6/c16-12(15(21)22)8-11(14(19)20)6-7-13(18)17-23-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9,16H2,(H,17,18)(H,19,20)(H,21,22)/t11-,12+/m1/s1
InChIKeyZKSKFGAGRKUTPH-NEPJUHHUSA-N
XLogP0.52
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(S)-2-Amino-3-(3-hydroxy-5-phenyl-isoxazol-4-yl)-propionic acid
CID 11776761
2-Amino-3-(3-hydroxy-5-phenylisoxazol-4-yl)propionic acid
CID 127884
2-Amino-3-(3-hydroxy-5-phenyl-isoxazol-4-yl)-propionic acid
CID 10014883
Pentanoic acid, 5-benzyloxyamino-5-oxo-
CID 46224089
N-(benzyloxy)norleucine
CID 13929433
benzoxy-L-lysin
CID 18644947
(2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 22821647
gamma-Benzyloxycarbonyl-l-lysine
CID 22826677
N-benzyloxyleucine
CID 54555085
Cbz-oxylysine
CID 129720728
(2S)-2-amino-3-[5-(4-fluorophenyl)-3-oxo-1,2-oxazol-4-yl]propanoic acid
CID 10400679
2-Amino-3-[5-(4-fluorophenyl)-3-oxo-1,2-oxazol-4-yl]propanoic acid
CID 17791411

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-[3-oxo-3-(phenylmethoxyamino)propyl]pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-[3-oxo-3-(phenylmethoxyamino)propyl]pentanedioic acid (CID 71574834) is (2S,4R)-2-amino-4-[3-oxo-3-(phenylmethoxyamino)propyl]pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-[3-oxo-3-(phenylmethoxyamino)propyl]pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-[3-oxo-3-(phenylmethoxyamino)propyl]pentanedioic acid is N[C@@H](C[C@@H](CCC(=O)NOCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-[3-oxo-3-(phenylmethoxyamino)propyl]pentanedioic acid?
The InChIKey is ZKSKFGAGRKUTPH-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H20N2O6/c16-12(15(21)22)8-11(14(19)20)6-7-13(18)17-23-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9,16H2,(H,17,18)(H,19,20)(H,21,22)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-2-amino-4-[3-oxo-3-(phenylmethoxyamino)propyl]pentanedioic acid?
(2S,4R)-2-amino-4-[3-oxo-3-(phenylmethoxyamino)propyl]pentanedioic acid has a molecular weight of 324.33 g/mol, XLogP of 0.52, 10 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-[3-oxo-3-(phenylmethoxyamino)propyl]pentanedioic acid is sourced from PubChem (CID 71574834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).