(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid

C13H23N3O5S — CID 54253759

IUPAC(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)SCC(CCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C13H23N3O5S/c1-8(17)22-7-9(3-2-6-14)12(19)16-10(13(20)21)4-5-11(15)18/h9-10H,2-7,14H2,1H3,(H2,15,18)(H,16,19)(H,20,21)/t9?,10-/m0/s1
InChIKeyQYPCVHQGOYTBFB-AXDSSHIGSA-N
MW333.41 g/mol
LogP-0.54
Rot. Bonds11

About (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid

(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 54253759) has the molecular formula C13H23N3O5S and a molecular weight of 333.41 g/mol. Its IUPAC name is (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid
PubChem CID54253759
Molecular FormulaC13H23N3O5S
Molecular Weight333.41 g/mol
Exact Mass333.14
IUPAC Name(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)SCC(CCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C13H23N3O5S/c1-8(17)22-7-9(3-2-6-14)12(19)16-10(13(20)21)4-5-11(15)18/h9-10H,2-7,14H2,1H3,(H2,15,18)(H,16,19)(H,20,21)/t9?,10-/m0/s1
InChIKeyQYPCVHQGOYTBFB-AXDSSHIGSA-N
XLogP-0.54
TPSA152.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid
CID 22805334
(2R)-5-amino-2-[(5-amino-2-methylpentanoyl)amino]-5-oxopentanoic acid
CID 107830220
5-amino-2-(2-ethylhexanoylamino)-5-oxopentanoic acid
CID 43125486
(2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid
CID 57142159
(2S)-5-amino-2-(2-ethylhexanoylamino)pentanoic acid
CID 18606616
(2S)-5-amino-2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-5-oxopentanoic acid
CID 145455653
(2S)-7-acetylsulfanyl-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-6-(acetylsulfanylmethyl)-4-carbamoyl-5-oxoheptanoic acid
CID 88794926
5-amino-2-[[6-amino-2-[[5-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 23290697
(2S)-5-amino-5-oxo-2-[[(2S)-2-sulfanylpropanoyl]amino]pentanoic acid
CID 142184881
(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;ethane
CID 178159244
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456641
6-amino-2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18749620

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid (CID 54253759) is (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)SCC(CCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid?
The InChIKey is QYPCVHQGOYTBFB-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H23N3O5S/c1-8(17)22-7-9(3-2-6-14)12(19)16-10(13(20)21)4-5-11(15)18/h9-10H,2-7,14H2,1H3,(H2,15,18)(H,16,19)(H,20,21)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid?
(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 333.41 g/mol, XLogP of -0.54, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 54253759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).