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

C30H55NO7S — CID 141085784

IUPAC(2R)-2-[di(dodecanoyl)amino]-3-(2,3-dihydroxypropanoylsulfanyl)propanoic acid
SMILESCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCC)[C@@H](CSC(=O)C(O)CO)C(=O)O
InChIInChI=1S/C30H55NO7S/c1-3-5-7-9-11-13-15-17-19-21-27(34)31(25(29(36)37)24-39-30(38)26(33)23-32)28(35)22-20-18-16-14-12-10-8-6-4-2/h25-26,32-33H,3-24H2,1-2H3,(H,36,37)/t25-,26?/m0/s1
InChIKeyWITYVGIMYCUKFJ-PMCHYTPCSA-N
MW573.84 g/mol
LogP6.25
Rot. Bonds26

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

(2R)-2-[di(dodecanoyl)amino]-3-(2,3-dihydroxypropanoylsulfanyl)propanoic acid (PubChem CID 141085784) has the molecular formula C30H55NO7S and a molecular weight of 573.84 g/mol. Its IUPAC name is (2R)-2-[di(dodecanoyl)amino]-3-(2,3-dihydroxypropanoylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[di(dodecanoyl)amino]-3-(2,3-dihydroxypropanoylsulfanyl)propanoic acid
PubChem CID141085784
Molecular FormulaC30H55NO7S
Molecular Weight573.84 g/mol
Exact Mass573.37
IUPAC Name(2R)-2-[di(dodecanoyl)amino]-3-(2,3-dihydroxypropanoylsulfanyl)propanoic acid
SMILESCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCC)[C@@H](CSC(=O)C(O)CO)C(=O)O
InChIInChI=1S/C30H55NO7S/c1-3-5-7-9-11-13-15-17-19-21-27(34)31(25(29(36)37)24-39-30(38)26(33)23-32)28(35)22-20-18-16-14-12-10-8-6-4-2/h25-26,32-33H,3-24H2,1-2H3,(H,36,37)/t25-,26?/m0/s1
InChIKeyWITYVGIMYCUKFJ-PMCHYTPCSA-N
XLogP6.25
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.84
LogP ≤ 56.25
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'}

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Related Compounds

(2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid
CID 141085783
(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)-2-[di(dodecanoyl)amino]-3-(2,3-dihydroxypropanoylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-[di(dodecanoyl)amino]-3-(2,3-dihydroxypropanoylsulfanyl)propanoic acid (CID 141085784) is (2R)-2-[di(dodecanoyl)amino]-3-(2,3-dihydroxypropanoylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-[di(dodecanoyl)amino]-3-(2,3-dihydroxypropanoylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-[di(dodecanoyl)amino]-3-(2,3-dihydroxypropanoylsulfanyl)propanoic acid is CCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCC)[C@@H](CSC(=O)C(O)CO)C(=O)O.
What is the InChIKey of (2R)-2-[di(dodecanoyl)amino]-3-(2,3-dihydroxypropanoylsulfanyl)propanoic acid?
The InChIKey is WITYVGIMYCUKFJ-PMCHYTPCSA-N. The full InChI is InChI=1S/C30H55NO7S/c1-3-5-7-9-11-13-15-17-19-21-27(34)31(25(29(36)37)24-39-30(38)26(33)23-32)28(35)22-20-18-16-14-12-10-8-6-4-2/h25-26,32-33H,3-24H2,1-2H3,(H,36,37)/t25-,26?/m0/s1.
What are the key properties of (2R)-2-[di(dodecanoyl)amino]-3-(2,3-dihydroxypropanoylsulfanyl)propanoic acid?
(2R)-2-[di(dodecanoyl)amino]-3-(2,3-dihydroxypropanoylsulfanyl)propanoic acid has a molecular weight of 573.84 g/mol, XLogP of 6.25, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[di(dodecanoyl)amino]-3-(2,3-dihydroxypropanoylsulfanyl)propanoic acid is sourced from PubChem (CID 141085784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).