sodium 6-(phenylmethoxycarbonylamino)hexanoate

C14H18NNaO4 — CID 102088654

IUPACsodium 6-(phenylmethoxycarbonylamino)hexanoate
SMILESO=C([O-])CCCCCNC(=O)OCc1ccccc1.[Na+]
InChIInChI=1S/C14H19NO4.Na/c16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12;/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17);/q;+1/p-1
InChIKeyFEDUARXHJFIYQU-UHFFFAOYSA-M
MW287.29 g/mol
LogP-1.77
Rot. Bonds8

About sodium 6-(phenylmethoxycarbonylamino)hexanoate

sodium 6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 102088654) has the molecular formula C14H18NNaO4 and a molecular weight of 287.29 g/mol. Its IUPAC name is sodium 6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namesodium 6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID102088654
Molecular FormulaC14H18NNaO4
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Namesodium 6-(phenylmethoxycarbonylamino)hexanoate
SMILESO=C([O-])CCCCCNC(=O)OCc1ccccc1.[Na+]
InChIInChI=1S/C14H19NO4.Na/c16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12;/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17);/q;+1/p-1
InChIKeyFEDUARXHJFIYQU-UHFFFAOYSA-M
XLogP-1.77
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 5-1.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(8-bromooctyl)carbamate
CID 86200547
benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate
CID 130468290
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
benzyl N-(5-aminooxypentyl)carbamate;hydrochloride
CID 165436022
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[11-[methoxy(methyl)amino]-11-oxoundecyl]carbamate
CID 59544023

Frequently Asked Questions

What is the IUPAC name of sodium 6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of sodium 6-(phenylmethoxycarbonylamino)hexanoate (CID 102088654) is sodium 6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for sodium 6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for sodium 6-(phenylmethoxycarbonylamino)hexanoate is O=C([O-])CCCCCNC(=O)OCc1ccccc1.[Na+].
What is the InChIKey of sodium 6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is FEDUARXHJFIYQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19NO4.Na/c16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12;/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17);/q;+1/p-1.
What are the key properties of sodium 6-(phenylmethoxycarbonylamino)hexanoate?
sodium 6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 287.29 g/mol, XLogP of -1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 102088654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).