2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid

C16H28N4O5S — CID 18260451

IUPAC2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)CS)C(C)C)C(=O)O
InChIInChI=1S/C16H28N4O5S/c1-8(2)12(14(22)18-9(3)16(24)25)19-13(21)11-5-4-6-20(11)15(23)10(17)7-26/h8-12,26H,4-7,17H2,1-3H3,(H,18,22)(H,19,21)(H,24,25)
InChIKeyRTUNFWFFIYFFOI-UHFFFAOYSA-N
MW388.49 g/mol
LogP-1.04
Rot. Bonds8

About 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid

2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 18260451) has the molecular formula C16H28N4O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid
PubChem CID18260451
Molecular FormulaC16H28N4O5S
Molecular Weight388.49 g/mol
Exact Mass388.18
IUPAC Name2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)CS)C(C)C)C(=O)O
InChIInChI=1S/C16H28N4O5S/c1-8(2)12(14(22)18-9(3)16(24)25)19-13(21)11-5-4-6-20(11)15(23)10(17)7-26/h8-12,26H,4-7,17H2,1-3H3,(H,18,22)(H,19,21)(H,24,25)
InChIKeyRTUNFWFFIYFFOI-UHFFFAOYSA-N
XLogP-1.04
TPSA141.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18260391
2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid
CID 18260072
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18254784
1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18260465
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18246449
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 46244456
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 11650774
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18260311
2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18260076
2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid
CID 18260081
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18238450
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18300325

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid (CID 18260451) is 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid is CC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)CS)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is RTUNFWFFIYFFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O5S/c1-8(2)12(14(22)18-9(3)16(24)25)19-13(21)11-5-4-6-20(11)15(23)10(17)7-26/h8-12,26H,4-7,17H2,1-3H3,(H,18,22)(H,19,21)(H,24,25).
What are the key properties of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid?
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 388.49 g/mol, XLogP of -1.04, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 18260451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).