2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C23H34N4O7S — CID 19999456

IUPAC2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCSCCC(N)C(=O)N1CCCC1C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O
InChIInChI=1S/C23H34N4O7S/c1-13(28)19(21(31)25-17(23(33)34)12-14-5-7-15(29)8-6-14)26-20(30)18-4-3-10-27(18)22(32)16(24)9-11-35-2/h5-8,13,16-19,28-29H,3-4,9-12,24H2,1-2H3,(H,25,31)(H,26,30)(H,33,34)
InChIKeyQGASZUZXHWRANL-UHFFFAOYSA-N
MW510.61 g/mol
LogP-0.56
Rot. Bonds12

About 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 19999456) has the molecular formula C23H34N4O7S and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID19999456
Molecular FormulaC23H34N4O7S
Molecular Weight510.61 g/mol
Exact Mass510.21
IUPAC Name2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCSCCC(N)C(=O)N1CCCC1C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O
InChIInChI=1S/C23H34N4O7S/c1-13(28)19(21(31)25-17(23(33)34)12-14-5-7-15(29)8-6-14)26-20(30)18-4-3-10-27(18)22(32)16(24)9-11-35-2/h5-8,13,16-19,28-29H,3-4,9-12,24H2,1-2H3,(H,25,31)(H,26,30)(H,33,34)
InChIKeyQGASZUZXHWRANL-UHFFFAOYSA-N
XLogP-0.56
TPSA182.29 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 5-0.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18238468
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19998617
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 19999483
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 19999448
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18498544
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18490576
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 11216816
2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18742200
3-amino-4-[[1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251588
(4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 10307001
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 71376288
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 19999456) is 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CSCCC(N)C(=O)N1CCCC1C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is QGASZUZXHWRANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O7S/c1-13(28)19(21(31)25-17(23(33)34)12-14-5-7-15(29)8-6-14)26-20(30)18-4-3-10-27(18)22(32)16(24)9-11-35-2/h5-8,13,16-19,28-29H,3-4,9-12,24H2,1-2H3,(H,25,31)(H,26,30)(H,33,34).
What are the key properties of 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 510.61 g/mol, XLogP of -0.56, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 19999456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).