2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C22H30N4O7S — CID 18259957

IUPAC2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESNC(CS)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H30N4O7S/c23-14(12-34)19(29)25-16(11-13-5-2-1-3-6-13)21(31)26-10-4-7-17(26)20(30)24-15(22(32)33)8-9-18(27)28/h1-3,5-6,14-17,34H,4,7-12,23H2,(H,24,30)(H,25,29)(H,27,28)(H,32,33)
InChIKeyWDWTZFCMEDEWGG-UHFFFAOYSA-N
MW494.57 g/mol
LogP-0.60
Rot. Bonds12

About 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 18259957) has the molecular formula C22H30N4O7S and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID18259957
Molecular FormulaC22H30N4O7S
Molecular Weight494.57 g/mol
Exact Mass494.18
IUPAC Name2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESNC(CS)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H30N4O7S/c23-14(12-34)19(29)25-16(11-13-5-2-1-3-6-13)21(31)26-10-4-7-17(26)20(30)24-15(22(32)33)8-9-18(27)28/h1-3,5-6,14-17,34H,4,7-12,23H2,(H,24,30)(H,25,29)(H,27,28)(H,32,33)
InChIKeyWDWTZFCMEDEWGG-UHFFFAOYSA-N
XLogP-0.60
TPSA179.13 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 5-0.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid with MolForge

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Related Compounds

4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698072
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18255976
6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18259963
4-amino-5-[[1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698077
3-amino-4-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251982
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18264321
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18482237
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18482619
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18312530
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455469
2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18616076
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 22697875

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 18259957) is 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is NC(CS)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is WDWTZFCMEDEWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O7S/c23-14(12-34)19(29)25-16(11-13-5-2-1-3-6-13)21(31)26-10-4-7-17(26)20(30)24-15(22(32)33)8-9-18(27)28/h1-3,5-6,14-17,34H,4,7-12,23H2,(H,24,30)(H,25,29)(H,27,28)(H,32,33).
What are the key properties of 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 494.57 g/mol, XLogP of -0.60, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 18259957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).