2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid

C13H23N5O6S — CID 18234301

IUPAC2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
SMILESCC(N)C(=O)NC(CS)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C13H23N5O6S/c1-6(14)11(22)18-8(5-25)13(24)17-7(2-3-9(15)19)12(23)16-4-10(20)21/h6-8,25H,2-5,14H2,1H3,(H2,15,19)(H,16,23)(H,17,24)(H,18,22)(H,20,21)
InChIKeyNBUWQGBTPYRZFZ-UHFFFAOYSA-N
MW377.42 g/mol
LogP-3.30
Rot. Bonds11

About 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid

2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid (PubChem CID 18234301) has the molecular formula C13H23N5O6S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
PubChem CID18234301
Molecular FormulaC13H23N5O6S
Molecular Weight377.42 g/mol
Exact Mass377.14
IUPAC Name2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
SMILESCC(N)C(=O)NC(CS)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C13H23N5O6S/c1-6(14)11(22)18-8(5-25)13(24)17-7(2-3-9(15)19)12(23)16-4-10(20)21/h6-8,25H,2-5,14H2,1H3,(H2,15,19)(H,16,23)(H,17,24)(H,18,22)(H,20,21)
InChIKeyNBUWQGBTPYRZFZ-UHFFFAOYSA-N
XLogP-3.30
TPSA193.71 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.42
LogP ≤ 5-3.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18235054
5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 18235053
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18233461
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18235047
5-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234620
(4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 175959036
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18235057
2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 10210801
2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18257188
5-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18218348
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18235072
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 145453573

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
The IUPAC name of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid (CID 18234301) is 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid is CC(N)C(=O)NC(CS)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
The InChIKey is NBUWQGBTPYRZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O6S/c1-6(14)11(22)18-8(5-25)13(24)17-7(2-3-9(15)19)12(23)16-4-10(20)21/h6-8,25H,2-5,14H2,1H3,(H2,15,19)(H,16,23)(H,17,24)(H,18,22)(H,20,21).
What are the key properties of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid has a molecular weight of 377.42 g/mol, XLogP of -3.30, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid is sourced from PubChem (CID 18234301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).