6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid

C31H62N2O4 — CID 175393915

IUPAC6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid
SMILESCCCCCCCCCC(CCCCOC(=O)NC(CCCCN)C(=O)O)C(C)CCCCCCCC
InChIInChI=1S/C31H62N2O4/c1-4-6-8-10-12-14-16-22-28(27(3)21-15-13-11-9-7-5-2)23-18-20-26-37-31(36)33-29(30(34)35)24-17-19-25-32/h27-29H,4-26,32H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyLAFFXNCYULHXJI-UHFFFAOYSA-N
MW526.85 g/mol
LogP8.61
Rot. Bonds27

About 6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid

6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid (PubChem CID 175393915) has the molecular formula C31H62N2O4 and a molecular weight of 526.85 g/mol. Its IUPAC name is 6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid
PubChem CID175393915
Molecular FormulaC31H62N2O4
Molecular Weight526.85 g/mol
Exact Mass526.47
IUPAC Name6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid
SMILESCCCCCCCCCC(CCCCOC(=O)NC(CCCCN)C(=O)O)C(C)CCCCCCCC
InChIInChI=1S/C31H62N2O4/c1-4-6-8-10-12-14-16-22-28(27(3)21-15-13-11-9-7-5-2)23-18-20-26-37-31(36)33-29(30(34)35)24-17-19-25-32/h27-29H,4-26,32H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyLAFFXNCYULHXJI-UHFFFAOYSA-N
XLogP8.61
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.85
LogP ≤ 58.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(butoxycarbonylamino)octanoic acid
CID 87548518
hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate
CID 135363859
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
(2S)-2-(2-trimethylsilylethoxycarbonylamino)octanoic acid
CID 162340818
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
6-amino-2-[[2-[[2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 21120613
6-amino-2-[3-(dihydroxyamino)oxypropoxycarbonylamino]hexanoic acid
CID 89081480
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
dodecyl 2-methyltetradecanoate
CID 88541423
hexyl 2-methyldodecanoate
CID 174392697

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid?
The IUPAC name of 6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid (CID 175393915) is 6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid?
The canonical SMILES for 6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid is CCCCCCCCCC(CCCCOC(=O)NC(CCCCN)C(=O)O)C(C)CCCCCCCC.
What is the InChIKey of 6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid?
The InChIKey is LAFFXNCYULHXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62N2O4/c1-4-6-8-10-12-14-16-22-28(27(3)21-15-13-11-9-7-5-2)23-18-20-26-37-31(36)33-29(30(34)35)24-17-19-25-32/h27-29H,4-26,32H2,1-3H3,(H,33,36)(H,34,35).
What are the key properties of 6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid?
6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid has a molecular weight of 526.85 g/mol, XLogP of 8.61, 27 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid is sourced from PubChem (CID 175393915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).