(2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid

C42H79NO7S — CID 141085783

IUPAC(2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](CSC(=O)C(O)CO)C(=O)O
InChIInChI=1S/C42H79NO7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(46)43(37(41(48)49)36-51-42(50)38(45)35-44)40(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,44-45H,3-36H2,1-2H3,(H,48,49)/t37-,38?/m0/s1
InChIKeyVWUSBYQFCKSRLV-AIQPRDSRSA-N
MW742.16 g/mol
LogP10.93
Rot. Bonds38

About (2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid

(2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid (PubChem CID 141085783) has the molecular formula C42H79NO7S and a molecular weight of 742.16 g/mol. Its IUPAC name is (2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid
PubChem CID141085783
Molecular FormulaC42H79NO7S
Molecular Weight742.16 g/mol
Exact Mass741.56
IUPAC Name(2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](CSC(=O)C(O)CO)C(=O)O
InChIInChI=1S/C42H79NO7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(46)43(37(41(48)49)36-51-42(50)38(45)35-44)40(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,44-45H,3-36H2,1-2H3,(H,48,49)/t37-,38?/m0/s1
InChIKeyVWUSBYQFCKSRLV-AIQPRDSRSA-N
XLogP10.93
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.16
LogP ≤ 510.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[di(dodecanoyl)amino]-3-(2,3-dihydroxypropanoylsulfanyl)propanoic acid
CID 141085784
(2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid
CID 87170400
(2S)-2-[di(decanoyl)amino]butanedioic acid
CID 139936753
2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid
CID 175155036
(2S)-4-amino-2-[di(octadecanoyl)amino]-4-oxobutanoic acid
CID 141234039
CID 175765431
CID 175765431
CID 175765427
CID 175765427
(3S)-4-amino-3-[di(octadecanoyl)amino]-4-oxobutanoic acid
CID 91478873
2-[methyl(tetradecanoyl)amino]pentanoic acid
CID 175341012
3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid
CID 173463659
3-hydroxy-2-[[(Z)-octadec-9-enoyl]-phosphanylamino]propanoic acid
CID 175483841
(2S)-1,2-dihydroxydecane-3,4-dione
CID 25023206

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid?
The IUPAC name of (2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid (CID 141085783) is (2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid is CCCCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](CSC(=O)C(O)CO)C(=O)O.
What is the InChIKey of (2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid?
The InChIKey is VWUSBYQFCKSRLV-AIQPRDSRSA-N. The full InChI is InChI=1S/C42H79NO7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(46)43(37(41(48)49)36-51-42(50)38(45)35-44)40(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,44-45H,3-36H2,1-2H3,(H,48,49)/t37-,38?/m0/s1.
What are the key properties of (2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid?
(2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid has a molecular weight of 742.16 g/mol, XLogP of 10.93, 38 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid is sourced from PubChem (CID 141085783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).