3-[[(2S)-3-methyl-1-(methylamino)-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid

C27H52N2O4S — CID 18397653

IUPAC3-[[(2S)-3-methyl-1-(methylamino)-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)N[C@@H](C(=O)NC)C(C)(C)SC
InChIInChI=1S/C27H52N2O4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(21-23(30)31)25(32)29-24(26(33)28-4)27(2,3)34-5/h22,24H,6-21H2,1-5H3,(H,28,33)(H,29,32)(H,30,31)/t22?,24-/m0/s1
InChIKeyBNMFZNWSYTWEEB-GITCGBDTSA-N
MW500.79 g/mol
LogP6.32
Rot. Bonds22

About 3-[[(2S)-3-methyl-1-(methylamino)-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid

3-[[(2S)-3-methyl-1-(methylamino)-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid (PubChem CID 18397653) has the molecular formula C27H52N2O4S and a molecular weight of 500.79 g/mol. Its IUPAC name is 3-[[(2S)-3-methyl-1-(methylamino)-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid.

Molecular Properties

Compound Name3-[[(2S)-3-methyl-1-(methylamino)-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid
PubChem CID18397653
Molecular FormulaC27H52N2O4S
Molecular Weight500.79 g/mol
Exact Mass500.36
IUPAC Name3-[[(2S)-3-methyl-1-(methylamino)-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)N[C@@H](C(=O)NC)C(C)(C)SC
InChIInChI=1S/C27H52N2O4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(21-23(30)31)25(32)29-24(26(33)28-4)27(2,3)34-5/h22,24H,6-21H2,1-5H3,(H,28,33)(H,29,32)(H,30,31)/t22?,24-/m0/s1
InChIKeyBNMFZNWSYTWEEB-GITCGBDTSA-N
XLogP6.32
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.79
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-methyl-1-(methylamino)-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid?
The IUPAC name of 3-[[(2S)-3-methyl-1-(methylamino)-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid (CID 18397653) is 3-[[(2S)-3-methyl-1-(methylamino)-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid.
What is the SMILES notation for 3-[[(2S)-3-methyl-1-(methylamino)-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid?
The canonical SMILES for 3-[[(2S)-3-methyl-1-(methylamino)-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid is CCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)N[C@@H](C(=O)NC)C(C)(C)SC.
What is the InChIKey of 3-[[(2S)-3-methyl-1-(methylamino)-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid?
The InChIKey is BNMFZNWSYTWEEB-GITCGBDTSA-N. The full InChI is InChI=1S/C27H52N2O4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(21-23(30)31)25(32)29-24(26(33)28-4)27(2,3)34-5/h22,24H,6-21H2,1-5H3,(H,28,33)(H,29,32)(H,30,31)/t22?,24-/m0/s1.
What are the key properties of 3-[[(2S)-3-methyl-1-(methylamino)-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid?
3-[[(2S)-3-methyl-1-(methylamino)-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid has a molecular weight of 500.79 g/mol, XLogP of 6.32, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-3-methyl-1-(methylamino)-3-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]nonadecanoic acid is sourced from PubChem (CID 18397653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).