(2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid

C30H58N2O4 — CID 54251917

IUPAC(2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@](CCCCN)(C(=O)O)C(=O)CCCCCCCCCCC
InChIInChI=1S/C30H58N2O4/c1-3-5-7-9-11-13-15-17-19-23-27(33)30(29(35)36,25-21-22-26-31)32-28(34)24-20-18-16-14-12-10-8-6-4-2/h3-26,31H2,1-2H3,(H,32,34)(H,35,36)/t30-/m1/s1
InChIKeyQXJKOJOAMFRBPB-SSEXGKCCSA-N
MW510.80 g/mol
LogP7.47
Rot. Bonds27

About (2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid

(2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid (PubChem CID 54251917) has the molecular formula C30H58N2O4 and a molecular weight of 510.80 g/mol. Its IUPAC name is (2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid
PubChem CID54251917
Molecular FormulaC30H58N2O4
Molecular Weight510.80 g/mol
Exact Mass510.44
IUPAC Name(2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@](CCCCN)(C(=O)O)C(=O)CCCCCCCCCCC
InChIInChI=1S/C30H58N2O4/c1-3-5-7-9-11-13-15-17-19-23-27(33)30(29(35)36,25-21-22-26-31)32-28(34)24-20-18-16-14-12-10-8-6-4-2/h3-26,31H2,1-2H3,(H,32,34)(H,35,36)/t30-/m1/s1
InChIKeyQXJKOJOAMFRBPB-SSEXGKCCSA-N
XLogP7.47
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid
CID 22044528
2-(6-aminohexylamino)-2-decylpropanedioic acid
CID 162477286
N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride
CID 24905581
2-(7-aminoheptanoylamino)-2-methylpentanoic acid
CID 61161031
2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid
CID 174507484
N-(1-amino-3-methylpentan-3-yl)nonanamide
CID 106164392
N-(1-amino-3-hydroxyhexan-3-yl)dodecanamide
CID 87068240
2-amino-2-(4-aminobutyl)icosanoic acid;dihydrochloride
CID 20978392
decan-1-amine;2,2-dihydroxyoctadecanoic acid
CID 158461548
(Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid
CID 87287702
(Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride
CID 24905450
decan-1-amine;dodecanoic acid
CID 173305256

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid?
The IUPAC name of (2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid (CID 54251917) is (2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid.
What is the SMILES notation for (2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid?
The canonical SMILES for (2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid is CCCCCCCCCCCC(=O)N[C@@](CCCCN)(C(=O)O)C(=O)CCCCCCCCCCC.
What is the InChIKey of (2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid?
The InChIKey is QXJKOJOAMFRBPB-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H58N2O4/c1-3-5-7-9-11-13-15-17-19-23-27(33)30(29(35)36,25-21-22-26-31)32-28(34)24-20-18-16-14-12-10-8-6-4-2/h3-26,31H2,1-2H3,(H,32,34)(H,35,36)/t30-/m1/s1.
What are the key properties of (2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid?
(2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid has a molecular weight of 510.80 g/mol, XLogP of 7.47, 27 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-aminobutyl)-2-(dodecanoylamino)-3-oxotetradecanoic acid is sourced from PubChem (CID 54251917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).