(3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid

C24H31NO3S — CID 54089871

IUPAC(3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid
SMILESCCCCCCCC(=O)N[C@H](CSc1ccc(-c2ccccc2)cc1)CC(=O)O
InChIInChI=1S/C24H31NO3S/c1-2-3-4-5-9-12-23(26)25-21(17-24(27)28)18-29-22-15-13-20(14-16-22)19-10-7-6-8-11-19/h6-8,10-11,13-16,21H,2-5,9,12,17-18H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1
InChIKeyMTBZQZIXZXIQJC-NRFANRHFSA-N
MW413.58 g/mol
LogP5.77
Rot. Bonds13

About (3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid

(3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid (PubChem CID 54089871) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is (3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid
PubChem CID54089871
Molecular FormulaC24H31NO3S
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC Name(3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid
SMILESCCCCCCCC(=O)N[C@H](CSc1ccc(-c2ccccc2)cc1)CC(=O)O
InChIInChI=1S/C24H31NO3S/c1-2-3-4-5-9-12-23(26)25-21(17-24(27)28)18-29-22-15-13-20(14-16-22)19-10-7-6-8-11-19/h6-8,10-11,13-16,21H,2-5,9,12,17-18H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1
InChIKeyMTBZQZIXZXIQJC-NRFANRHFSA-N
XLogP5.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(octanoylamino)-4-phenylbutanoic acid
CID 67920843
(4S)-4-(7-ethylnonanoylamino)-5-(3-phenylphenyl)sulfanylpentanoic acid
CID 67898097
(4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid
CID 10432691
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]octanamide
CID 102673841
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]heptanamide
CID 42364081
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]hexadecanamide
CID 15667273
(3R)-3-(decanoylamino)-5-methylhexanoic acid
CID 10380017
N-(2-hydroxy-5-phenylphenyl)octanamide
CID 155558351
(Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-phenylsulfanyloctadecan-2-yl]tetracos-15-enamide
CID 151224566
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid
CID 11376163
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid?
The IUPAC name of (3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid (CID 54089871) is (3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid.
What is the SMILES notation for (3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid?
The canonical SMILES for (3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid is CCCCCCCC(=O)N[C@H](CSc1ccc(-c2ccccc2)cc1)CC(=O)O.
What is the InChIKey of (3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid?
The InChIKey is MTBZQZIXZXIQJC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31NO3S/c1-2-3-4-5-9-12-23(26)25-21(17-24(27)28)18-29-22-15-13-20(14-16-22)19-10-7-6-8-11-19/h6-8,10-11,13-16,21H,2-5,9,12,17-18H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1.
What are the key properties of (3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid?
(3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid has a molecular weight of 413.58 g/mol, XLogP of 5.77, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid is sourced from PubChem (CID 54089871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).