1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

C16H26N4O6S — CID 18260385

IUPAC1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(CS)C(=O)N1CCCC1C(=O)NC(CO)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C16H26N4O6S/c17-9(8-27)14(23)19-5-1-3-11(19)13(22)18-10(7-21)15(24)20-6-2-4-12(20)16(25)26/h9-12,21,27H,1-8,17H2,(H,18,22)(H,25,26)
InChIKeyRRJAUDQGPMOWDP-UHFFFAOYSA-N
MW402.47 g/mol
LogP-2.21
Rot. Bonds7

About 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18260385) has the molecular formula C16H26N4O6S and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18260385
Molecular FormulaC16H26N4O6S
Molecular Weight402.47 g/mol
Exact Mass402.16
IUPAC Name1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(CS)C(=O)N1CCCC1C(=O)NC(CO)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C16H26N4O6S/c17-9(8-27)14(23)19-5-1-3-11(19)13(22)18-10(7-21)15(24)20-6-2-4-12(20)16(25)26/h9-12,21,27H,1-8,17H2,(H,18,22)(H,25,26)
InChIKeyRRJAUDQGPMOWDP-UHFFFAOYSA-N
XLogP-2.21
TPSA153.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 5-2.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18260305
(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 3037777
1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18490552
1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18260465
1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 14539788
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18260376
4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18260187
(2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145454698
2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18220026
5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18220022
2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18238813
(2R)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 45280761

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (CID 18260385) is 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid is NC(CS)C(=O)N1CCCC1C(=O)NC(CO)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RRJAUDQGPMOWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O6S/c17-9(8-27)14(23)19-5-1-3-11(19)13(22)18-10(7-21)15(24)20-6-2-4-12(20)16(25)26/h9-12,21,27H,1-8,17H2,(H,18,22)(H,25,26).
What are the key properties of 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 402.47 g/mol, XLogP of -2.21, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18260385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).