(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid

C12H16N2O5 — CID 165477509

IUPAC(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESNOCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O5/c13-19-7-6-10(11(15)16)14-12(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyFBSGIQYZKFIJSH-JTQLQIEISA-N
MW268.27 g/mol
LogP0.65
Rot. Bonds7

About (2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid

(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 165477509) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is (2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID165477509
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESNOCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O5/c13-19-7-6-10(11(15)16)14-12(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyFBSGIQYZKFIJSH-JTQLQIEISA-N
XLogP0.65
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
(2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid
CID 66519993
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750

Frequently Asked Questions

What is the IUPAC name of (2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid (CID 165477509) is (2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid is NOCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is FBSGIQYZKFIJSH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O5/c13-19-7-6-10(11(15)16)14-12(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 268.27 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 165477509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).