(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C15H27N3O3 — CID 123586300

IUPAC(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)C(C)C
InChIInChI=1S/C15H27N3O3/c1-9(2)11(8-19)17-14(20)12-6-5-7-18(12)15(21)13(16)10(3)4/h8-13H,5-7,16H2,1-4H3,(H,17,20)/t11-,12+,13+/m1/s1
InChIKeyYAXQABAHZYNRTM-AGIUHOORSA-N
MW297.40 g/mol
LogP0.30
Rot. Bonds6

About (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 123586300) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID123586300
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)C(C)C
InChIInChI=1S/C15H27N3O3/c1-9(2)11(8-19)17-14(20)12-6-5-7-18(12)15(21)13(16)10(3)4/h8-13H,5-7,16H2,1-4H3,(H,17,20)/t11-,12+,13+/m1/s1
InChIKeyYAXQABAHZYNRTM-AGIUHOORSA-N
XLogP0.30
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 15515688
1-(4-amino-2-formamido-4-oxobutanoyl)-N-(3-methyl-1-oxobutan-2-yl)pyrrolidine-2-carboxamide
CID 171636095
1-[(2S)-2-amino-3-methylbutanoyl]-N-cyclopropylpyrrolidine-2-carboxamide
CID 61163718
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18232494
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18232493
1-[(2R)-2-amino-3-methylbutanoyl]-N-methylpiperidine-2-carboxamide
CID 79013406
1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 61148979
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 12919066
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177223848
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide
CID 54010657
(2S)-1-[(2R)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71419442
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 66559191

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 123586300) is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is YAXQABAHZYNRTM-AGIUHOORSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-9(2)11(8-19)17-14(20)12-6-5-7-18(12)15(21)13(16)10(3)4/h8-13H,5-7,16H2,1-4H3,(H,17,20)/t11-,12+,13+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 297.40 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123586300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).