(2S)-2-[bis(3-benzylsulfanylpropyl)amino]butanedioic acid

C24H31NO4S2 — CID 10813887

IUPAC(2S)-2-[bis(3-benzylsulfanylpropyl)amino]butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)N(CCCSCc1ccccc1)CCCSCc1ccccc1
InChIInChI=1S/C24H31NO4S2/c26-23(27)17-22(24(28)29)25(13-7-15-30-18-20-9-3-1-4-10-20)14-8-16-31-19-21-11-5-2-6-12-21/h1-6,9-12,22H,7-8,13-19H2,(H,26,27)(H,28,29)/t22-/m0/s1
InChIKeyYHWZWXYKRNMTJV-QFIPXVFZSA-N
MW461.65 g/mol
LogP4.86
Rot. Bonds16

About (2S)-2-[bis(3-benzylsulfanylpropyl)amino]butanedioic acid

(2S)-2-[bis(3-benzylsulfanylpropyl)amino]butanedioic acid (PubChem CID 10813887) has the molecular formula C24H31NO4S2 and a molecular weight of 461.65 g/mol. Its IUPAC name is (2S)-2-[bis(3-benzylsulfanylpropyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[bis(3-benzylsulfanylpropyl)amino]butanedioic acid
PubChem CID10813887
Molecular FormulaC24H31NO4S2
Molecular Weight461.65 g/mol
Exact Mass461.17
IUPAC Name(2S)-2-[bis(3-benzylsulfanylpropyl)amino]butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)N(CCCSCc1ccccc1)CCCSCc1ccccc1
InChIInChI=1S/C24H31NO4S2/c26-23(27)17-22(24(28)29)25(13-7-15-30-18-20-9-3-1-4-10-20)14-8-16-31-19-21-11-5-2-6-12-21/h1-6,9-12,22H,7-8,13-19H2,(H,26,27)(H,28,29)/t22-/m0/s1
InChIKeyYHWZWXYKRNMTJV-QFIPXVFZSA-N
XLogP4.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzylsulfanylbutanoic acid
CID 22388924
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
4-(3-phenylpropylsulfanylmethyl)benzoic acid
CID 82178239
2-[4-benzylsulfanylbutyl(trimethylsilyl)amino]acetic acid
CID 10496308
2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
CID 18533017
N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine
CID 118584944
3-[ethyl(3-phenylpropyl)amino]butanoic acid
CID 62826742
4-(2-benzylsulfanylethyl)phenol
CID 160730782
3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 21479575
2-(3-benzylsulfanylpropyl)phenol
CID 15322693
(2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid
CID 10827727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(3-benzylsulfanylpropyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[bis(3-benzylsulfanylpropyl)amino]butanedioic acid (CID 10813887) is (2S)-2-[bis(3-benzylsulfanylpropyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[bis(3-benzylsulfanylpropyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[bis(3-benzylsulfanylpropyl)amino]butanedioic acid is O=C(O)C[C@@H](C(=O)O)N(CCCSCc1ccccc1)CCCSCc1ccccc1.
What is the InChIKey of (2S)-2-[bis(3-benzylsulfanylpropyl)amino]butanedioic acid?
The InChIKey is YHWZWXYKRNMTJV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31NO4S2/c26-23(27)17-22(24(28)29)25(13-7-15-30-18-20-9-3-1-4-10-20)14-8-16-31-19-21-11-5-2-6-12-21/h1-6,9-12,22H,7-8,13-19H2,(H,26,27)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-[bis(3-benzylsulfanylpropyl)amino]butanedioic acid?
(2S)-2-[bis(3-benzylsulfanylpropyl)amino]butanedioic acid has a molecular weight of 461.65 g/mol, XLogP of 4.86, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(3-benzylsulfanylpropyl)amino]butanedioic acid is sourced from PubChem (CID 10813887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).