2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid

C17H30N4O5S — CID 18490629

IUPAC2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C1CCCN1C(=O)CN)C(C)C)C(=O)O
InChIInChI=1S/C17H30N4O5S/c1-10(2)14(16(24)19-11(17(25)26)6-8-27-3)20-15(23)12-5-4-7-21(12)13(22)9-18/h10-12,14H,4-9,18H2,1-3H3,(H,19,24)(H,20,23)(H,25,26)
InChIKeyMHGVFAHHWDXWFU-UHFFFAOYSA-N
MW402.52 g/mol
LogP-0.60
Rot. Bonds10

About 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18490629) has the molecular formula C17H30N4O5S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18490629
Molecular FormulaC17H30N4O5S
Molecular Weight402.52 g/mol
Exact Mass402.19
IUPAC Name2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C1CCCN1C(=O)CN)C(C)C)C(=O)O
InChIInChI=1S/C17H30N4O5S/c1-10(2)14(16(24)19-11(17(25)26)6-8-27-3)20-15(23)12-5-4-7-21(12)13(22)9-18/h10-12,14H,4-9,18H2,1-3H3,(H,19,24)(H,20,23)(H,25,26)
InChIKeyMHGVFAHHWDXWFU-UHFFFAOYSA-N
XLogP-0.60
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 18490257
2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18221121
3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18490316
6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18490490
3-amino-4-[2-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252421
(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
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18490497
(2S)-2-[[(2S,3S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 7408559
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18490434
2-[[1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18490537
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238442
(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 145457052

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18490629) is 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(NC(=O)C1CCCN1C(=O)CN)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MHGVFAHHWDXWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O5S/c1-10(2)14(16(24)19-11(17(25)26)6-8-27-3)20-15(23)12-5-4-7-21(12)13(22)9-18/h10-12,14H,4-9,18H2,1-3H3,(H,19,24)(H,20,23)(H,25,26).
What are the key properties of 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 402.52 g/mol, XLogP of -0.60, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18490629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).