6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid

C20H22N2O6 — CID 76503295

IUPAC6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid
SMILESNCCCCC(C(=O)O)N(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C20H22N2O6/c21-14-8-7-13-17(18(23)24)22(19(25)27-15-9-3-1-4-10-15)20(26)28-16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14,21H2,(H,23,24)
InChIKeyGVOZYPKSCBTBOV-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.27
Rot. Bonds8

About 6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid

6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid (PubChem CID 76503295) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid
PubChem CID76503295
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid
SMILESNCCCCC(C(=O)O)N(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C20H22N2O6/c21-14-8-7-13-17(18(23)24)22(19(25)27-15-9-3-1-4-10-15)20(26)28-16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14,21H2,(H,23,24)
InChIKeyGVOZYPKSCBTBOV-UHFFFAOYSA-N
XLogP3.27
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
CID 154345097
(2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 154207553
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
(2S)-6-amino-2-(phenoxyamino)hexanoic acid
CID 20593385
phenyl N-(3-aminopropyl)-N-propan-2-ylcarbamate
CID 43137069
(2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid
CID 22838755
(2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid
CID 87514666
6-amino-2-(N-formylanilino)hexanoic acid
CID 90921311
(2R)-5-amino-2-(phenoxycarbonylamino)pentanoic acid
CID 57295960
[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
CID 142727531
phenyl 6-aminohexanoate
CID 67610552
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid?
The IUPAC name of 6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid (CID 76503295) is 6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid is NCCCCC(C(=O)O)N(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of 6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid?
The InChIKey is GVOZYPKSCBTBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c21-14-8-7-13-17(18(23)24)22(19(25)27-15-9-3-1-4-10-15)20(26)28-16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14,21H2,(H,23,24).
What are the key properties of 6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid?
6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid has a molecular weight of 386.40 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid is sourced from PubChem (CID 76503295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).