(4S)-4-(7-ethylnonanoylamino)-5-(3-phenylphenyl)sulfanylpentanoic acid

C28H39NO3S — CID 67898097

IUPAC(4S)-4-(7-ethylnonanoylamino)-5-(3-phenylphenyl)sulfanylpentanoic acid
SMILESCCC(CC)CCCCCC(=O)N[C@@H](CCC(=O)O)CSc1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H39NO3S/c1-3-22(4-2)12-7-5-10-17-27(30)29-25(18-19-28(31)32)21-33-26-16-11-15-24(20-26)23-13-8-6-9-14-23/h6,8-9,11,13-16,20,22,25H,3-5,7,10,12,17-19,21H2,1-2H3,(H,29,30)(H,31,32)/t25-/m0/s1
InChIKeyKAFFBEMNVOAZNP-VWLOTQADSA-N
MW469.69 g/mol
LogP7.18
Rot. Bonds16

About (4S)-4-(7-ethylnonanoylamino)-5-(3-phenylphenyl)sulfanylpentanoic acid

(4S)-4-(7-ethylnonanoylamino)-5-(3-phenylphenyl)sulfanylpentanoic acid (PubChem CID 67898097) has the molecular formula C28H39NO3S and a molecular weight of 469.69 g/mol. Its IUPAC name is (4S)-4-(7-ethylnonanoylamino)-5-(3-phenylphenyl)sulfanylpentanoic acid.

Molecular Properties

Compound Name(4S)-4-(7-ethylnonanoylamino)-5-(3-phenylphenyl)sulfanylpentanoic acid
PubChem CID67898097
Molecular FormulaC28H39NO3S
Molecular Weight469.69 g/mol
Exact Mass469.27
IUPAC Name(4S)-4-(7-ethylnonanoylamino)-5-(3-phenylphenyl)sulfanylpentanoic acid
SMILESCCC(CC)CCCCCC(=O)N[C@@H](CCC(=O)O)CSc1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H39NO3S/c1-3-22(4-2)12-7-5-10-17-27(30)29-25(18-19-28(31)32)21-33-26-16-11-15-24(20-26)23-13-8-6-9-14-23/h6,8-9,11,13-16,20,22,25H,3-5,7,10,12,17-19,21H2,1-2H3,(H,29,30)(H,31,32)/t25-/m0/s1
InChIKeyKAFFBEMNVOAZNP-VWLOTQADSA-N
XLogP7.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.69
LogP ≤ 57.18
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

methyl (4S)-4-(4-cyclohexylbutanoylamino)-5-(3-phenylphenyl)sulfanylpentanoate
CID 54056429
(3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid
CID 54089871
(4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid
CID 10432691
(4R)-4-[(6-anilino-6-oxohexanoyl)amino]octanoic acid
CID 127048894
1,1'-biphenyl;8-(hydroxyamino)-8-oxooctanoic acid
CID 87482835
(Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-phenylsulfanyloctadecan-2-yl]tetracos-15-enamide
CID 151224566
(4S)-4-methyl-5-phenylsulfanylpentanoic acid
CID 154527066
(2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid
CID 69170847
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
N-(1-hydroxybutan-2-yl)-3-phenylsulfanylpropanamide
CID 43390276
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
4-ethylicosanedioic acid;dihydrochloride
CID 89462723

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(7-ethylnonanoylamino)-5-(3-phenylphenyl)sulfanylpentanoic acid?
The IUPAC name of (4S)-4-(7-ethylnonanoylamino)-5-(3-phenylphenyl)sulfanylpentanoic acid (CID 67898097) is (4S)-4-(7-ethylnonanoylamino)-5-(3-phenylphenyl)sulfanylpentanoic acid.
What is the SMILES notation for (4S)-4-(7-ethylnonanoylamino)-5-(3-phenylphenyl)sulfanylpentanoic acid?
The canonical SMILES for (4S)-4-(7-ethylnonanoylamino)-5-(3-phenylphenyl)sulfanylpentanoic acid is CCC(CC)CCCCCC(=O)N[C@@H](CCC(=O)O)CSc1cccc(-c2ccccc2)c1.
What is the InChIKey of (4S)-4-(7-ethylnonanoylamino)-5-(3-phenylphenyl)sulfanylpentanoic acid?
The InChIKey is KAFFBEMNVOAZNP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H39NO3S/c1-3-22(4-2)12-7-5-10-17-27(30)29-25(18-19-28(31)32)21-33-26-16-11-15-24(20-26)23-13-8-6-9-14-23/h6,8-9,11,13-16,20,22,25H,3-5,7,10,12,17-19,21H2,1-2H3,(H,29,30)(H,31,32)/t25-/m0/s1.
What are the key properties of (4S)-4-(7-ethylnonanoylamino)-5-(3-phenylphenyl)sulfanylpentanoic acid?
(4S)-4-(7-ethylnonanoylamino)-5-(3-phenylphenyl)sulfanylpentanoic acid has a molecular weight of 469.69 g/mol, XLogP of 7.18, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(7-ethylnonanoylamino)-5-(3-phenylphenyl)sulfanylpentanoic acid is sourced from PubChem (CID 67898097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).