3-[[(2R)-2-acetamido-3-octylsulfanylpropanoyl]-[3-(carboxyamino)propyl]amino]propylcarbamic acid

C21H40N4O6S — CID 134306581

IUPAC3-[[(2R)-2-acetamido-3-octylsulfanylpropanoyl]-[3-(carboxyamino)propyl]amino]propylcarbamic acid
SMILESCCCCCCCCSC[C@H](NC(C)=O)C(=O)N(CCCNC(=O)O)CCCNC(=O)O
InChIInChI=1S/C21H40N4O6S/c1-3-4-5-6-7-8-15-32-16-18(24-17(2)26)19(27)25(13-9-11-22-20(28)29)14-10-12-23-21(30)31/h18,22-23H,3-16H2,1-2H3,(H,24,26)(H,28,29)(H,30,31)/t18-/m0/s1
InChIKeyJXKSHLQLVNIABU-SFHVURJKSA-N
MW476.64 g/mol
LogP2.73
Rot. Bonds19

About 3-[[(2R)-2-acetamido-3-octylsulfanylpropanoyl]-[3-(carboxyamino)propyl]amino]propylcarbamic acid

3-[[(2R)-2-acetamido-3-octylsulfanylpropanoyl]-[3-(carboxyamino)propyl]amino]propylcarbamic acid (PubChem CID 134306581) has the molecular formula C21H40N4O6S and a molecular weight of 476.64 g/mol. Its IUPAC name is 3-[[(2R)-2-acetamido-3-octylsulfanylpropanoyl]-[3-(carboxyamino)propyl]amino]propylcarbamic acid.

Molecular Properties

Compound Name3-[[(2R)-2-acetamido-3-octylsulfanylpropanoyl]-[3-(carboxyamino)propyl]amino]propylcarbamic acid
PubChem CID134306581
Molecular FormulaC21H40N4O6S
Molecular Weight476.64 g/mol
Exact Mass476.27
IUPAC Name3-[[(2R)-2-acetamido-3-octylsulfanylpropanoyl]-[3-(carboxyamino)propyl]amino]propylcarbamic acid
SMILESCCCCCCCCSC[C@H](NC(C)=O)C(=O)N(CCCNC(=O)O)CCCNC(=O)O
InChIInChI=1S/C21H40N4O6S/c1-3-4-5-6-7-8-15-32-16-18(24-17(2)26)19(27)25(13-9-11-22-20(28)29)14-10-12-23-21(30)31/h18,22-23H,3-16H2,1-2H3,(H,24,26)(H,28,29)(H,30,31)/t18-/m0/s1
InChIKeyJXKSHLQLVNIABU-SFHVURJKSA-N
XLogP2.73
TPSA148.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
N-[(2R)-4-chloro-1-nonylsulfanyl-3-oxobutan-2-yl]acetamide
CID 12019108
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid
CID 118524271
4-dodecylsulfanyl-3-methylbutan-2-one
CID 20576075
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
hexadecyl N-[2-[2-acetamido-3-[[1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl]carbamate
CID 123991280
2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid
CID 90284916
2-[[2-acetamido-3-[2-(hexadecylcarbamoyloxy)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid
CID 118524214
2-acetamido-N'-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethyl]-N,N-dioctadecylpentanediamide
CID 58422074
methyl 3-decylsulfanyl-2-methylpropanoate
CID 66112872

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-acetamido-3-octylsulfanylpropanoyl]-[3-(carboxyamino)propyl]amino]propylcarbamic acid?
The IUPAC name of 3-[[(2R)-2-acetamido-3-octylsulfanylpropanoyl]-[3-(carboxyamino)propyl]amino]propylcarbamic acid (CID 134306581) is 3-[[(2R)-2-acetamido-3-octylsulfanylpropanoyl]-[3-(carboxyamino)propyl]amino]propylcarbamic acid.
What is the SMILES notation for 3-[[(2R)-2-acetamido-3-octylsulfanylpropanoyl]-[3-(carboxyamino)propyl]amino]propylcarbamic acid?
The canonical SMILES for 3-[[(2R)-2-acetamido-3-octylsulfanylpropanoyl]-[3-(carboxyamino)propyl]amino]propylcarbamic acid is CCCCCCCCSC[C@H](NC(C)=O)C(=O)N(CCCNC(=O)O)CCCNC(=O)O.
What is the InChIKey of 3-[[(2R)-2-acetamido-3-octylsulfanylpropanoyl]-[3-(carboxyamino)propyl]amino]propylcarbamic acid?
The InChIKey is JXKSHLQLVNIABU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H40N4O6S/c1-3-4-5-6-7-8-15-32-16-18(24-17(2)26)19(27)25(13-9-11-22-20(28)29)14-10-12-23-21(30)31/h18,22-23H,3-16H2,1-2H3,(H,24,26)(H,28,29)(H,30,31)/t18-/m0/s1.
What are the key properties of 3-[[(2R)-2-acetamido-3-octylsulfanylpropanoyl]-[3-(carboxyamino)propyl]amino]propylcarbamic acid?
3-[[(2R)-2-acetamido-3-octylsulfanylpropanoyl]-[3-(carboxyamino)propyl]amino]propylcarbamic acid has a molecular weight of 476.64 g/mol, XLogP of 2.73, 19 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-acetamido-3-octylsulfanylpropanoyl]-[3-(carboxyamino)propyl]amino]propylcarbamic acid is sourced from PubChem (CID 134306581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).