(2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid

C20H22N2O6 — CID 22838755

IUPAC(2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid
SMILESNCCCC[C@@H](C(=O)O)N(C(=O)c1ccc(O)cc1)C(=O)c1ccc(O)cc1
InChIInChI=1S/C20H22N2O6/c21-12-2-1-3-17(20(27)28)22(18(25)13-4-8-15(23)9-5-13)19(26)14-6-10-16(24)11-7-14/h4-11,17,23-24H,1-3,12,21H2,(H,27,28)/t17-/m0/s1
InChIKeyQAGWRJYSAPBQDM-KRWDZBQOSA-N
MW386.40 g/mol
LogP1.96
Rot. Bonds8

About (2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid

(2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid (PubChem CID 22838755) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is (2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid
PubChem CID22838755
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name(2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid
SMILESNCCCC[C@@H](C(=O)O)N(C(=O)c1ccc(O)cc1)C(=O)c1ccc(O)cc1
InChIInChI=1S/C20H22N2O6/c21-12-2-1-3-17(20(27)28)22(18(25)13-4-8-15(23)9-5-13)19(26)14-6-10-16(24)11-7-14/h4-11,17,23-24H,1-3,12,21H2,(H,27,28)/t17-/m0/s1
InChIKeyQAGWRJYSAPBQDM-KRWDZBQOSA-N
XLogP1.96
TPSA141.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid
CID 22838756
6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid
CID 175082783
(2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid
CID 87514666
(2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 154207553
(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid
CID 91000641
6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid
CID 76503295
(2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 126507055
6-amino-2-(diiodoamino)hexanoic acid
CID 175237266
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2,6-diaminohexanoic acid
CID 135206229
6-amino-2-(N-formylanilino)hexanoic acid
CID 90921311
(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
CID 154345097
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid (CID 22838755) is (2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid is NCCCC[C@@H](C(=O)O)N(C(=O)c1ccc(O)cc1)C(=O)c1ccc(O)cc1.
What is the InChIKey of (2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid?
The InChIKey is QAGWRJYSAPBQDM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O6/c21-12-2-1-3-17(20(27)28)22(18(25)13-4-8-15(23)9-5-13)19(26)14-6-10-16(24)11-7-14/h4-11,17,23-24H,1-3,12,21H2,(H,27,28)/t17-/m0/s1.
What are the key properties of (2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid?
(2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid has a molecular weight of 386.40 g/mol, XLogP of 1.96, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid is sourced from PubChem (CID 22838755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).