(2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid

C19H25N3O6 — CID 11632533

IUPAC(2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESNCC(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C19H25N3O6/c20-12-15(23)22-10-4-9-19(22,11-13-5-2-1-3-6-13)18(28)21-14(17(26)27)7-8-16(24)25/h1-3,5-6,14H,4,7-12,20H2,(H,21,28)(H,24,25)(H,26,27)/t14-,19+/m0/s1
InChIKeyMPSPFBWTDDCHMY-IFXJQAMLSA-N
MW391.42 g/mol
LogP-0.02
Rot. Bonds9

About (2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 11632533) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID11632533
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name(2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESNCC(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C19H25N3O6/c20-12-15(23)22-10-4-9-19(22,11-13-5-2-1-3-6-13)18(28)21-14(17(26)27)7-8-16(24)25/h1-3,5-6,14H,4,7-12,20H2,(H,21,28)(H,24,25)(H,26,27)/t14-,19+/m0/s1
InChIKeyMPSPFBWTDDCHMY-IFXJQAMLSA-N
XLogP-0.02
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
CID 15948954
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 67272530
(2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 175253976
benzyl (2S)-2-benzyl-2-[[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 158177775
benzyl 2-benzyl-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]azetidine-1-carboxylate
CID 53317488
[2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium
CID 152884202
(2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]pentanedioic acid
CID 113311657
(2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid
CID 118093412
(2R)-2-[1-(2-aminoacetyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanedioic acid
CID 135605579
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046
1-(2-aminoacetyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070500
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18490001

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 11632533) is (2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid is NCC(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is MPSPFBWTDDCHMY-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H25N3O6/c20-12-15(23)22-10-4-9-19(22,11-13-5-2-1-3-6-13)18(28)21-14(17(26)27)7-8-16(24)25/h1-3,5-6,14H,4,7-12,20H2,(H,21,28)(H,24,25)(H,26,27)/t14-,19+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 391.42 g/mol, XLogP of -0.02, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 11632533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).