2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C19H27N3O4 — CID 18223326

IUPAC2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H27N3O4/c1-12(2)16(19(25)26)21-17(23)15-9-6-10-22(15)18(24)14(20)11-13-7-4-3-5-8-13/h3-5,7-8,12,14-16H,6,9-11,20H2,1-2H3,(H,21,23)(H,25,26)
InChIKeyZLAKUZDMKVKFAI-UHFFFAOYSA-N
MW361.44 g/mol
LogP0.77
Rot. Bonds7

About 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 18223326) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID18223326
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H27N3O4/c1-12(2)16(19(25)26)21-17(23)15-9-6-10-22(15)18(24)14(20)11-13-7-4-3-5-8-13/h3-5,7-8,12,14-16H,6,9-11,20H2,1-2H3,(H,21,23)(H,25,26)
InChIKeyZLAKUZDMKVKFAI-UHFFFAOYSA-N
XLogP0.77
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
(2S)-2-[[(2S)-1-[(2S)-2-[(2-bromo-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 70437595
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoic acid
CID 137333962
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 71427222
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 19999017
4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18223312
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 122398029
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 14607693
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10394978
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid
CID 175730116
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpiperidine-2-carboxamide
CID 61163933

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 18223326) is 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is ZLAKUZDMKVKFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-12(2)16(19(25)26)21-17(23)15-9-6-10-22(15)18(24)14(20)11-13-7-4-3-5-8-13/h3-5,7-8,12,14-16H,6,9-11,20H2,1-2H3,(H,21,23)(H,25,26).
What are the key properties of 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 361.44 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18223326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).