2-[(2-sulfanylacetyl)amino]pentanediamide

C7H13N3O3S — CID 172744013

IUPAC2-[(2-sulfanylacetyl)amino]pentanediamide
SMILESNC(=O)CCC(NC(=O)CS)C(N)=O
InChIInChI=1S/C7H13N3O3S/c8-5(11)2-1-4(7(9)13)10-6(12)3-14/h4,14H,1-3H2,(H2,8,11)(H2,9,13)(H,10,12)
InChIKeyJMAGKCOJSNIXOV-UHFFFAOYSA-N
MW219.27 g/mol
LogP-1.85
Rot. Bonds6

About 2-[(2-sulfanylacetyl)amino]pentanediamide

2-[(2-sulfanylacetyl)amino]pentanediamide (PubChem CID 172744013) has the molecular formula C7H13N3O3S and a molecular weight of 219.27 g/mol. Its IUPAC name is 2-[(2-sulfanylacetyl)amino]pentanediamide.

Molecular Properties

Compound Name2-[(2-sulfanylacetyl)amino]pentanediamide
PubChem CID172744013
Molecular FormulaC7H13N3O3S
Molecular Weight219.27 g/mol
Exact Mass219.07
IUPAC Name2-[(2-sulfanylacetyl)amino]pentanediamide
SMILESNC(=O)CCC(NC(=O)CS)C(N)=O
InChIInChI=1S/C7H13N3O3S/c8-5(11)2-1-4(7(9)13)10-6(12)3-14/h4,14H,1-3H2,(H2,8,11)(H2,9,13)(H,10,12)
InChIKeyJMAGKCOJSNIXOV-UHFFFAOYSA-N
XLogP-1.85
TPSA115.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(3-aminopropanoylamino)-5-oxohexanamide
CID 88955415
(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid
CID 46882697
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide
CID 46882769
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
(2R)-2-methylpentanediamide
CID 90202517
2-methylpentanediamide
CID 19688970
(2R)-5-amino-2-(4-aminopentanoylamino)-5-oxopentanoic acid
CID 114006011
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
(2R)-5-amino-2-(carboxyamino)-5-oxopentanoic acid
CID 150215384
[(1,5-diamino-1,5-dioxopentan-2-yl)amino]methylphosphonic acid
CID 23728613
3-sulfanyl-2-[(2-sulfanylacetyl)amino]pentanediamide
CID 174474418

Frequently Asked Questions

What is the IUPAC name of 2-[(2-sulfanylacetyl)amino]pentanediamide?
The IUPAC name of 2-[(2-sulfanylacetyl)amino]pentanediamide (CID 172744013) is 2-[(2-sulfanylacetyl)amino]pentanediamide.
What is the SMILES notation for 2-[(2-sulfanylacetyl)amino]pentanediamide?
The canonical SMILES for 2-[(2-sulfanylacetyl)amino]pentanediamide is NC(=O)CCC(NC(=O)CS)C(N)=O.
What is the InChIKey of 2-[(2-sulfanylacetyl)amino]pentanediamide?
The InChIKey is JMAGKCOJSNIXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3S/c8-5(11)2-1-4(7(9)13)10-6(12)3-14/h4,14H,1-3H2,(H2,8,11)(H2,9,13)(H,10,12).
What are the key properties of 2-[(2-sulfanylacetyl)amino]pentanediamide?
2-[(2-sulfanylacetyl)amino]pentanediamide has a molecular weight of 219.27 g/mol, XLogP of -1.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-sulfanylacetyl)amino]pentanediamide is sourced from PubChem (CID 172744013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).