2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

C15H26N4O5S — CID 18492515

IUPAC2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)C(NC(=O)CN)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O
InChIInChI=1S/C15H26N4O5S/c1-8(2)12(18-11(20)6-16)14(22)19-5-3-4-10(19)13(21)17-9(7-25)15(23)24/h8-10,12,25H,3-7,16H2,1-2H3,(H,17,21)(H,18,20)(H,23,24)
InChIKeyDBKDNODPTIXLQL-UHFFFAOYSA-N
MW374.46 g/mol
LogP-1.42
Rot. Bonds8

About 2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18492515) has the molecular formula C15H26N4O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
PubChem CID18492515
Molecular FormulaC15H26N4O5S
Molecular Weight374.46 g/mol
Exact Mass374.16
IUPAC Name2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)C(NC(=O)CN)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O
InChIInChI=1S/C15H26N4O5S/c1-8(2)12(18-11(20)6-16)14(22)19-5-3-4-10(19)13(21)17-9(7-25)15(23)24/h8-10,12,25H,3-7,16H2,1-2H3,(H,17,21)(H,18,20)(H,23,24)
InChIKeyDBKDNODPTIXLQL-UHFFFAOYSA-N
XLogP-1.42
TPSA141.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18485029
2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18487407
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18262354
(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175872254
5-amino-2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18485031
(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 175740930
1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18260465
6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18310131
1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18491130
2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18238813
3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18234058
2-[[2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19825508

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (CID 18492515) is 2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is CC(C)C(NC(=O)CN)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is DBKDNODPTIXLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O5S/c1-8(2)12(18-11(20)6-16)14(22)19-5-3-4-10(19)13(21)17-9(7-25)15(23)24/h8-10,12,25H,3-7,16H2,1-2H3,(H,17,21)(H,18,20)(H,23,24).
What are the key properties of 2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 374.46 g/mol, XLogP of -1.42, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18492515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).