(2S,3S)-2-benzyl-3-decylbutanedioic acid

C21H32O4 — CID 59112992

IUPAC(2S,3S)-2-benzyl-3-decylbutanedioic acid
SMILESCCCCCCCCCCC(C(=O)O)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-12-15-18(20(22)23)19(21(24)25)16-17-13-10-9-11-14-17/h9-11,13-14,18-19H,2-8,12,15-16H2,1H3,(H,22,23)(H,24,25)/t18?,19-/m0/s1
InChIKeyHLVHSWDSDXTBQI-GGYWPGCISA-N
MW348.48 g/mol
LogP5.16
Rot. Bonds14

About (2S,3S)-2-benzyl-3-decylbutanedioic acid

(2S,3S)-2-benzyl-3-decylbutanedioic acid (PubChem CID 59112992) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-3-decylbutanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-3-decylbutanedioic acid
PubChem CID59112992
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(2S,3S)-2-benzyl-3-decylbutanedioic acid
SMILESCCCCCCCCCCC(C(=O)O)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-12-15-18(20(22)23)19(21(24)25)16-17-13-10-9-11-14-17/h9-11,13-14,18-19H,2-8,12,15-16H2,1H3,(H,22,23)(H,24,25)/t18?,19-/m0/s1
InChIKeyHLVHSWDSDXTBQI-GGYWPGCISA-N
XLogP5.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzyldodecanoic acid
CID 14250629
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
2-(1-phenylheptan-2-yl)butanedioic acid
CID 175459983
2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine
CID 175229731
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
2-benzyltetradecylbenzene
CID 22920205
(2R,3R)-2,3-bis[(2R)-2-benzyldodecanoyl]-2,3-dihydroxybutanedioic acid
CID 139659018
(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
CID 67274082
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-3-decylbutanedioic acid?
The IUPAC name of (2S,3S)-2-benzyl-3-decylbutanedioic acid (CID 59112992) is (2S,3S)-2-benzyl-3-decylbutanedioic acid.
What is the SMILES notation for (2S,3S)-2-benzyl-3-decylbutanedioic acid?
The canonical SMILES for (2S,3S)-2-benzyl-3-decylbutanedioic acid is CCCCCCCCCCC(C(=O)O)[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-benzyl-3-decylbutanedioic acid?
The InChIKey is HLVHSWDSDXTBQI-GGYWPGCISA-N. The full InChI is InChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-12-15-18(20(22)23)19(21(24)25)16-17-13-10-9-11-14-17/h9-11,13-14,18-19H,2-8,12,15-16H2,1H3,(H,22,23)(H,24,25)/t18?,19-/m0/s1.
What are the key properties of (2S,3S)-2-benzyl-3-decylbutanedioic acid?
(2S,3S)-2-benzyl-3-decylbutanedioic acid has a molecular weight of 348.48 g/mol, XLogP of 5.16, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-3-decylbutanedioic acid is sourced from PubChem (CID 59112992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).