2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid

C11H20N4O5S — CID 18254493

IUPAC2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid
SMILESCC(NC(=O)C(N)CS)C(=O)NC(C)C(=O)NCC(=O)O
InChIInChI=1S/C11H20N4O5S/c1-5(9(18)13-3-8(16)17)14-10(19)6(2)15-11(20)7(12)4-21/h5-7,21H,3-4,12H2,1-2H3,(H,13,18)(H,14,19)(H,15,20)(H,16,17)
InChIKeyHNBUQRBBGCJKBH-UHFFFAOYSA-N
MW320.37 g/mol
LogP-2.55
Rot. Bonds8

About 2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid

2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid (PubChem CID 18254493) has the molecular formula C11H20N4O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid
PubChem CID18254493
Molecular FormulaC11H20N4O5S
Molecular Weight320.37 g/mol
Exact Mass320.12
IUPAC Name2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid
SMILESCC(NC(=O)C(N)CS)C(=O)NC(C)C(=O)NCC(=O)O
InChIInChI=1S/C11H20N4O5S/c1-5(9(18)13-3-8(16)17)14-10(19)6(2)15-11(20)7(12)4-21/h5-7,21H,3-4,12H2,1-2H3,(H,13,18)(H,14,19)(H,15,20)(H,16,17)
InChIKeyHNBUQRBBGCJKBH-UHFFFAOYSA-N
XLogP-2.55
TPSA150.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.37
LogP ≤ 5-2.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246514
2-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
CID 18254533
2-[[4-amino-2-[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
CID 176992724
2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetic acid
CID 25264078
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid
CID 18743107
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 25195595
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]acetic acid
CID 22652225
3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18258541
3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18256150
4-amino-5-[[4-carboxy-1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264453
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid
CID 175827009
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetic acid
CID 18743507

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid?
The IUPAC name of 2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid (CID 18254493) is 2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid?
The canonical SMILES for 2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid is CC(NC(=O)C(N)CS)C(=O)NC(C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid?
The InChIKey is HNBUQRBBGCJKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O5S/c1-5(9(18)13-3-8(16)17)14-10(19)6(2)15-11(20)7(12)4-21/h5-7,21H,3-4,12H2,1-2H3,(H,13,18)(H,14,19)(H,15,20)(H,16,17).
What are the key properties of 2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid?
2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid has a molecular weight of 320.37 g/mol, XLogP of -2.55, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid is sourced from PubChem (CID 18254493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).