1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid

C17H28N4O7S — CID 18486985

IUPAC1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCSCCC(NC(=O)C(CCC(=O)O)NC(=O)CN)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H28N4O7S/c1-29-8-6-11(16(26)21-7-2-3-12(21)17(27)28)20-15(25)10(4-5-14(23)24)19-13(22)9-18/h10-12H,2-9,18H2,1H3,(H,19,22)(H,20,25)(H,23,24)(H,27,28)
InChIKeySYBNZBFICKUHID-UHFFFAOYSA-N
MW432.50 g/mol
LogP-1.39
Rot. Bonds12

About 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18486985) has the molecular formula C17H28N4O7S and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18486985
Molecular FormulaC17H28N4O7S
Molecular Weight432.50 g/mol
Exact Mass432.17
IUPAC Name1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCSCCC(NC(=O)C(CCC(=O)O)NC(=O)CN)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H28N4O7S/c1-29-8-6-11(16(26)21-7-2-3-12(21)17(27)28)20-15(25)10(4-5-14(23)24)19-13(22)9-18/h10-12H,2-9,18H2,1H3,(H,19,22)(H,20,25)(H,23,24)(H,27,28)
InChIKeySYBNZBFICKUHID-UHFFFAOYSA-N
XLogP-1.39
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 5-1.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18489533
1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18486848
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19998433
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 145456931
1-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18487755
1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18489653
(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 175816463
1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18307284
1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 22654727
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18251604
1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18487103
1-[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18311673

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid (CID 18486985) is 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid is CSCCC(NC(=O)C(CCC(=O)O)NC(=O)CN)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SYBNZBFICKUHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O7S/c1-29-8-6-11(16(26)21-7-2-3-12(21)17(27)28)20-15(25)10(4-5-14(23)24)19-13(22)9-18/h10-12H,2-9,18H2,1H3,(H,19,22)(H,20,25)(H,23,24)(H,27,28).
What are the key properties of 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 432.50 g/mol, XLogP of -1.39, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18486985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).