16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid

C30H56N2O6 — CID 174606873

IUPAC16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid
SMILESCN(C)CCCCCCCC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C30H56N2O6/c1-32(2)25-19-15-11-12-16-20-27(33)26(23-24-30(37)38)31-28(34)21-17-13-9-7-5-3-4-6-8-10-14-18-22-29(35)36/h26H,3-25H2,1-2H3,(H,31,34)(H,35,36)(H,37,38)/t26-/m0/s1
InChIKeyWQLVYCYCQNVDTR-SANMLTNESA-N
MW540.79 g/mol
LogP6.35
Rot. Bonds28

About 16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid

16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid (PubChem CID 174606873) has the molecular formula C30H56N2O6 and a molecular weight of 540.79 g/mol. Its IUPAC name is 16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid.

Molecular Properties

Compound Name16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid
PubChem CID174606873
Molecular FormulaC30H56N2O6
Molecular Weight540.79 g/mol
Exact Mass540.41
IUPAC Name16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid
SMILESCN(C)CCCCCCCC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C30H56N2O6/c1-32(2)25-19-15-11-12-16-20-27(33)26(23-24-30(37)38)31-28(34)21-17-13-9-7-5-3-4-6-8-10-14-18-22-29(35)36/h26H,3-25H2,1-2H3,(H,31,34)(H,35,36)(H,37,38)/t26-/m0/s1
InChIKeyWQLVYCYCQNVDTR-SANMLTNESA-N
XLogP6.35
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid
CID 89495813
2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid
CID 89495807
3-[[2-carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid
CID 89495809
4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid
CID 89495879
4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid
CID 89495878
2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid
CID 89495866
2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid
CID 129089625
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid
CID 130455615
(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
CID 22868498
20-[[(1S)-4-[[(3S)-1-amino-5-carboxy-2-oxopentan-3-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 122549492
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583

Frequently Asked Questions

What is the IUPAC name of 16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid?
The IUPAC name of 16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid (CID 174606873) is 16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid.
What is the SMILES notation for 16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid?
The canonical SMILES for 16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid is CN(C)CCCCCCCC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid?
The InChIKey is WQLVYCYCQNVDTR-SANMLTNESA-N. The full InChI is InChI=1S/C30H56N2O6/c1-32(2)25-19-15-11-12-16-20-27(33)26(23-24-30(37)38)31-28(34)21-17-13-9-7-5-3-4-6-8-10-14-18-22-29(35)36/h26H,3-25H2,1-2H3,(H,31,34)(H,35,36)(H,37,38)/t26-/m0/s1.
What are the key properties of 16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid?
16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid has a molecular weight of 540.79 g/mol, XLogP of 6.35, 28 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 174606873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).