(4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid

C19H35N3O5S — CID 145216074

IUPAC(4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid
SMILESCC(C)CSCCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCNC(=O)CC(C)C
InChIInChI=1S/C19H35N3O5S/c1-13(2)11-17(24)20-8-9-21-19(27)15(5-6-18(25)26)22-16(23)7-10-28-12-14(3)4/h13-15H,5-12H2,1-4H3,(H,20,24)(H,21,27)(H,22,23)(H,25,26)/t15-/m0/s1
InChIKeyJPXCMKUTZXKVEW-HNNXBMFYSA-N
MW417.57 g/mol
LogP1.39
Rot. Bonds15

About (4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid

(4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid (PubChem CID 145216074) has the molecular formula C19H35N3O5S and a molecular weight of 417.57 g/mol. Its IUPAC name is (4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid
PubChem CID145216074
Molecular FormulaC19H35N3O5S
Molecular Weight417.57 g/mol
Exact Mass417.23
IUPAC Name(4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid
SMILESCC(C)CSCCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCNC(=O)CC(C)C
InChIInChI=1S/C19H35N3O5S/c1-13(2)11-17(24)20-8-9-21-19(27)15(5-6-18(25)26)22-16(23)7-10-28-12-14(3)4/h13-15H,5-12H2,1-4H3,(H,20,24)(H,21,27)(H,22,23)(H,25,26)/t15-/m0/s1
InChIKeyJPXCMKUTZXKVEW-HNNXBMFYSA-N
XLogP1.39
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

3-methyl-N-[2-[3-(2-methylpropylsulfanyl)propanoylamino]ethyl]butanamide
CID 166977554
2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid
CID 115909884
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide
CID 135139796
(4R)-5-(2-aminoethylamino)-5-oxo-4-(propanoylamino)pentanoic acid;ethane
CID 145215889
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
2-[[4-carboxy-2-[[4-[2-(ethyldisulfanyl)ethylamino]-4-oxobutanoyl]amino]butanoyl]amino]pentanedioic acid
CID 163550021
2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 115731527
11-[[2-[2-[2-[[(2S)-5-amino-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
CID 174154873
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
5-(2-hydroxyethylamino)-4-[[2-(methylamino)acetyl]amino]-5-oxopentanoic acid
CID 177369489
5-[[1,5-bis(ethylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145326538

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid (CID 145216074) is (4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid is CC(C)CSCCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCNC(=O)CC(C)C.
What is the InChIKey of (4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid?
The InChIKey is JPXCMKUTZXKVEW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H35N3O5S/c1-13(2)11-17(24)20-8-9-21-19(27)15(5-6-18(25)26)22-16(23)7-10-28-12-14(3)4/h13-15H,5-12H2,1-4H3,(H,20,24)(H,21,27)(H,22,23)(H,25,26)/t15-/m0/s1.
What are the key properties of (4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid?
(4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid has a molecular weight of 417.57 g/mol, XLogP of 1.39, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 145216074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).