(2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid

C14H22N2O5S — CID 88669062

IUPAC(2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid
SMILESNCCCC[C@H](NCC(c1ccccc1)S(=O)(=O)O)C(=O)O
InChIInChI=1S/C14H22N2O5S/c15-9-5-4-8-12(14(17)18)16-10-13(22(19,20)21)11-6-2-1-3-7-11/h1-3,6-7,12-13,16H,4-5,8-10,15H2,(H,17,18)(H,19,20,21)/t12-,13?/m0/s1
InChIKeyBAPHXKXDVZNAPN-UEWDXFNNSA-N
MW330.41 g/mol
LogP0.79
Rot. Bonds10

About (2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid

(2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid (PubChem CID 88669062) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is (2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid
PubChem CID88669062
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name(2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid
SMILESNCCCC[C@H](NCC(c1ccccc1)S(=O)(=O)O)C(=O)O
InChIInChI=1S/C14H22N2O5S/c15-9-5-4-8-12(14(17)18)16-10-13(22(19,20)21)11-6-2-1-3-7-11/h1-3,6-7,12-13,16H,4-5,8-10,15H2,(H,17,18)(H,19,20,21)/t12-,13?/m0/s1
InChIKeyBAPHXKXDVZNAPN-UEWDXFNNSA-N
XLogP0.79
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid
CID 85204947
(2R)-6-amino-2-[[carboxy(phenyl)methoxy]amino]hexanoic acid
CID 87949671
acetyl chloride;6-amino-2-(benzylamino)hexanoic acid
CID 174530282
6-amino-2-(hydroxymethylamino)hexanoic acid
CID 18519143
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
CID 71314526
(2S)-6-amino-2-(phenoxyamino)hexanoic acid
CID 20593385
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
CID 10469684
6-amino-2-(ethylamino)hexanoic acid;dihydrochloride
CID 175594704
5-amino-2-(6-aminohexylamino)pentanoic acid;trihydrochloride
CID 174056033
(2S)-6-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid
CID 44572321

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid (CID 88669062) is (2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid is NCCCC[C@H](NCC(c1ccccc1)S(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid?
The InChIKey is BAPHXKXDVZNAPN-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H22N2O5S/c15-9-5-4-8-12(14(17)18)16-10-13(22(19,20)21)11-6-2-1-3-7-11/h1-3,6-7,12-13,16H,4-5,8-10,15H2,(H,17,18)(H,19,20,21)/t12-,13?/m0/s1.
What are the key properties of (2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid?
(2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid has a molecular weight of 330.41 g/mol, XLogP of 0.79, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid is sourced from PubChem (CID 88669062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).