3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid

C16H26N4O7S — CID 18490316

IUPAC3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)CN)C(=O)O
InChIInChI=1S/C16H26N4O7S/c1-28-6-4-9(16(26)27)18-14(24)10(7-13(22)23)19-15(25)11-3-2-5-20(11)12(21)8-17/h9-11H,2-8,17H2,1H3,(H,18,24)(H,19,25)(H,22,23)(H,26,27)
InChIKeySNVZCMIAGCBRFW-UHFFFAOYSA-N
MW418.47 g/mol
LogP-1.78
Rot. Bonds11

About 3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid

3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid (PubChem CID 18490316) has the molecular formula C16H26N4O7S and a molecular weight of 418.47 g/mol. Its IUPAC name is 3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
PubChem CID18490316
Molecular FormulaC16H26N4O7S
Molecular Weight418.47 g/mol
Exact Mass418.15
IUPAC Name3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)CN)C(=O)O
InChIInChI=1S/C16H26N4O7S/c1-28-6-4-9(16(26)27)18-14(24)10(7-13(22)23)19-15(25)11-3-2-5-20(11)12(21)8-17/h9-11H,2-8,17H2,1H3,(H,18,24)(H,19,25)(H,22,23)(H,26,27)
InChIKeySNVZCMIAGCBRFW-UHFFFAOYSA-N
XLogP-1.78
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18221121
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 51357262
6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18490490
2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 18490257
3-amino-4-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252161
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18490629
4-amino-5-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698250
6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18490315
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18238373
5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 19999184
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18490497
5-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18490348

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid (CID 18490316) is 3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)CN)C(=O)O.
What is the InChIKey of 3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid?
The InChIKey is SNVZCMIAGCBRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O7S/c1-28-6-4-9(16(26)27)18-14(24)10(7-13(22)23)19-15(25)11-3-2-5-20(11)12(21)8-17/h9-11H,2-8,17H2,1H3,(H,18,24)(H,19,25)(H,22,23)(H,26,27).
What are the key properties of 3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid?
3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 418.47 g/mol, XLogP of -1.78, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18490316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).