2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid

C17H30N4O5S — CID 19999277

IUPAC2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCSCCC(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C17H30N4O5S/c1-10(2)14(17(25)26)20-13(22)9-19-15(23)12-5-4-7-21(12)16(24)11(18)6-8-27-3/h10-12,14H,4-9,18H2,1-3H3,(H,19,23)(H,20,22)(H,25,26)
InChIKeyHMVJTFFWUVSZQL-UHFFFAOYSA-N
MW402.52 g/mol
LogP-0.60
Rot. Bonds10

About 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid

2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 19999277) has the molecular formula C17H30N4O5S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid
PubChem CID19999277
Molecular FormulaC17H30N4O5S
Molecular Weight402.52 g/mol
Exact Mass402.19
IUPAC Name2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCSCCC(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C17H30N4O5S/c1-10(2)14(17(25)26)20-13(22)9-19-15(23)12-5-4-7-21(12)16(24)11(18)6-8-27-3/h10-12,14H,4-9,18H2,1-3H3,(H,19,23)(H,20,22)(H,25,26)
InChIKeyHMVJTFFWUVSZQL-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-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 145457052
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18246230
2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19867878
4-amino-5-[2-[[2-[(1-carboxy-2-hydroxypropyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698332
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19999507
4-amino-5-[2-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698435
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18300093
(2S)-2-[[(2R)-1-[(2R)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 129360038
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18246227
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 19997408
6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18222957
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 19999017

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 19999277) is 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid is CSCCC(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is HMVJTFFWUVSZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O5S/c1-10(2)14(17(25)26)20-13(22)9-19-15(23)12-5-4-7-21(12)16(24)11(18)6-8-27-3/h10-12,14H,4-9,18H2,1-3H3,(H,19,23)(H,20,22)(H,25,26).
What are the key properties of 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid?
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic 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-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 19999277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).