(3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid

C40H76N2O5 — CID 91478873

IUPAC(3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C40H76N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(43)42(36(40(41)47)35-39(45)46)38(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H2,41,47)(H,45,46)/t36-/m0/s1
InChIKeyBGGWBBMHMKWYMH-BHVANESWSA-N
MW665.06 g/mol
LogP11.19
Rot. Bonds36

About (3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid

(3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid (PubChem CID 91478873) has the molecular formula C40H76N2O5 and a molecular weight of 665.06 g/mol. Its IUPAC name is (3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid
PubChem CID91478873
Molecular FormulaC40H76N2O5
Molecular Weight665.06 g/mol
Exact Mass664.58
IUPAC Name(3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C40H76N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(43)42(36(40(41)47)35-39(45)46)38(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H2,41,47)(H,45,46)/t36-/m0/s1
InChIKeyBGGWBBMHMKWYMH-BHVANESWSA-N
XLogP11.19
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.06
LogP ≤ 511.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[di(decanoyl)amino]butanedioic acid
CID 139936753
(2S)-4-amino-2-[di(octadecanoyl)amino]-4-oxobutanoic acid
CID 141234039
CID 175765431
CID 175765431
CID 175765427
CID 175765427
(2S)-2-[amino(hexadecanoyl)amino]heptanamide
CID 163848056
4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572
(3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid
CID 87686362
carbamic acid;docosanoic acid
CID 170310073
dodecanamide;2-sulfobutanedioic acid
CID 22635291
dodecanamide;hexanoic acid
CID 19807771
azane;carbamic acid;hexadecanoic acid
CID 174832395
dodecanamide;dodecanoic acid
CID 23079031

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid (CID 91478873) is (3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](CC(=O)O)C(N)=O.
What is the InChIKey of (3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid?
The InChIKey is BGGWBBMHMKWYMH-BHVANESWSA-N. The full InChI is InChI=1S/C40H76N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(43)42(36(40(41)47)35-39(45)46)38(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H2,41,47)(H,45,46)/t36-/m0/s1.
What are the key properties of (3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid?
(3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid has a molecular weight of 665.06 g/mol, XLogP of 11.19, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 91478873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).