2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

C16H28N4O5S — CID 18297142

IUPAC2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
SMILESCCC(C)C(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C16H28N4O5S/c1-3-9(2)13(17)15(23)20-6-4-5-11(20)14(22)18-7-12(21)19-10(8-26)16(24)25/h9-11,13,26H,3-8,17H2,1-2H3,(H,18,22)(H,19,21)(H,24,25)
InChIKeyWIDPJZXEZSSNSX-UHFFFAOYSA-N
MW388.49 g/mol
LogP-1.03
Rot. Bonds9

About 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18297142) has the molecular formula C16H28N4O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
PubChem CID18297142
Molecular FormulaC16H28N4O5S
Molecular Weight388.49 g/mol
Exact Mass388.18
IUPAC Name2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
SMILESCCC(C)C(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C16H28N4O5S/c1-3-9(2)13(17)15(23)20-6-4-5-11(20)14(22)18-7-12(21)19-10(8-26)16(24)25/h9-11,13,26H,3-8,17H2,1-2H3,(H,18,22)(H,19,21)(H,24,25)
InChIKeyWIDPJZXEZSSNSX-UHFFFAOYSA-N
XLogP-1.03
TPSA141.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 5-1.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18297152
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
CID 18297138
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 23277019
3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252233
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 10533399
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18482498
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18297154
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18297091
2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18221870
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18748976
2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 101387541
1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18221692

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (CID 18297142) is 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is CCC(C)C(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is WIDPJZXEZSSNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O5S/c1-3-9(2)13(17)15(23)20-6-4-5-11(20)14(22)18-7-12(21)19-10(8-26)16(24)25/h9-11,13,26H,3-8,17H2,1-2H3,(H,18,22)(H,19,21)(H,24,25).
What are the key properties of 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 388.49 g/mol, XLogP of -1.03, 9 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-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18297142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).