(2S)-6-amino-2-(phenoxyamino)hexanoic acid

C12H18N2O3 — CID 20593385

IUPAC(2S)-6-amino-2-(phenoxyamino)hexanoic acid
SMILESNCCCC[C@H](NOc1ccccc1)C(=O)O
InChIInChI=1S/C12H18N2O3/c13-9-5-4-8-11(12(15)16)14-17-10-6-2-1-3-7-10/h1-3,6-7,11,14H,4-5,8-9,13H2,(H,15,16)/t11-/m0/s1
InChIKeyDCFVNOFPRPXVFM-NSHDSACASA-N
MW238.29 g/mol
LogP1.15
Rot. Bonds8

About (2S)-6-amino-2-(phenoxyamino)hexanoic acid

(2S)-6-amino-2-(phenoxyamino)hexanoic acid (PubChem CID 20593385) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (2S)-6-amino-2-(phenoxyamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(phenoxyamino)hexanoic acid
PubChem CID20593385
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(2S)-6-amino-2-(phenoxyamino)hexanoic acid
SMILESNCCCC[C@H](NOc1ccccc1)C(=O)O
InChIInChI=1S/C12H18N2O3/c13-9-5-4-8-11(12(15)16)14-17-10-6-2-1-3-7-10/h1-3,6-7,11,14H,4-5,8-9,13H2,(H,15,16)/t11-/m0/s1
InChIKeyDCFVNOFPRPXVFM-NSHDSACASA-N
XLogP1.15
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-amino-2-[[carboxy(phenyl)methoxy]amino]hexanoic acid
CID 87949671
(2R)-5-amino-2-(phenoxycarbonylamino)pentanoic acid
CID 57295960
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
CID 71314526
6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid
CID 85204947
6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid
CID 76503295
2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
CID 10469684
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
6-amino-2-[(2-naphthalen-1-ylacetyl)amino]hexanoic acid
CID 154945512
(2R)-6-amino-2-(hydroxyamino)hexanoic acid
CID 87193141
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495
acetyl chloride;6-amino-2-(benzylamino)hexanoic acid
CID 174530282

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(phenoxyamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(phenoxyamino)hexanoic acid (CID 20593385) is (2S)-6-amino-2-(phenoxyamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(phenoxyamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(phenoxyamino)hexanoic acid is NCCCC[C@H](NOc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(phenoxyamino)hexanoic acid?
The InChIKey is DCFVNOFPRPXVFM-NSHDSACASA-N. The full InChI is InChI=1S/C12H18N2O3/c13-9-5-4-8-11(12(15)16)14-17-10-6-2-1-3-7-10/h1-3,6-7,11,14H,4-5,8-9,13H2,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-6-amino-2-(phenoxyamino)hexanoic acid?
(2S)-6-amino-2-(phenoxyamino)hexanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(phenoxyamino)hexanoic acid is sourced from PubChem (CID 20593385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).