(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid

C15H26N4O7S — CID 145456908

IUPAC(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O7S/c1-27-7-6-8(16)13(23)18-9(2-4-11(17)20)14(24)19-10(15(25)26)3-5-12(21)22/h8-10H,2-7,16H2,1H3,(H2,17,20)(H,18,23)(H,19,24)(H,21,22)(H,25,26)/t8-,9-,10-/m0/s1
InChIKeyFWTBMGAKKPSTBT-GUBZILKMSA-N
MW406.46 g/mol
LogP-1.75
Rot. Bonds14

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (PubChem CID 145456908) has the molecular formula C15H26N4O7S and a molecular weight of 406.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
PubChem CID145456908
Molecular FormulaC15H26N4O7S
Molecular Weight406.46 g/mol
Exact Mass406.15
IUPAC Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O7S/c1-27-7-6-8(16)13(23)18-9(2-4-11(17)20)14(24)19-10(15(25)26)3-5-12(21)22/h8-10H,2-7,16H2,1H3,(H2,17,20)(H,18,23)(H,19,24)(H,21,22)(H,25,26)/t8-,9-,10-/m0/s1
InChIKeyFWTBMGAKKPSTBT-GUBZILKMSA-N
XLogP-1.75
TPSA201.91 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 5-1.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18311564
5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18312703
4-amino-5-[[5-amino-1-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264968
4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18312752
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698821
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18264293
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18312368
(4S)-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 145456924
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18312563
4-amino-5-[[5-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265077
5-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid
CID 18256613
5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18480868

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (CID 145456908) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is CSCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
The InChIKey is FWTBMGAKKPSTBT-GUBZILKMSA-N. The full InChI is InChI=1S/C15H26N4O7S/c1-27-7-6-8(16)13(23)18-9(2-4-11(17)20)14(24)19-10(15(25)26)3-5-12(21)22/h8-10H,2-7,16H2,1H3,(H2,17,20)(H,18,23)(H,19,24)(H,21,22)(H,25,26)/t8-,9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid has a molecular weight of 406.46 g/mol, XLogP of -1.75, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 145456908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).