(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid

C17H22N2O4 — CID 135315648

IUPAC(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O4/c1-11(2)14(18-15(20)12-7-4-3-5-8-12)16(21)19-10-6-9-13(19)17(22)23/h3-5,7-8,11,13-14H,6,9-10H2,1-2H3,(H,18,20)(H,22,23)/t13-,14?/m0/s1
InChIKeyPHYWMFLUXHLDGX-LSLKUGRBSA-N
MW318.37 g/mol
LogP1.52
Rot. Bonds5

About (2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 135315648) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID135315648
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O4/c1-11(2)14(18-15(20)12-7-4-3-5-8-12)16(21)19-10-6-9-13(19)17(22)23/h3-5,7-8,11,13-14H,6,9-10H2,1-2H3,(H,18,20)(H,22,23)/t13-,14?/m0/s1
InChIKeyPHYWMFLUXHLDGX-LSLKUGRBSA-N
XLogP1.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
(2R)-1-(2-benzamidopropanoyl)pyrrolidine-2-carboxylic acid
CID 78920023
1-(2-benzamido-2-phenylacetyl)pyrrolidine-2-carboxylic acid
CID 22665693
1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 13322408
(2S)-1-[(2S)-2-benzamidopropanoyl]pyrrolidine-2-carboxamide
CID 169260137
(2S)-1-[(2S)-3-methyl-2-(pyridin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 70302822
(2S)-1-[(2S)-2-[(5-bromocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 155418068
(2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 68540806
(2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid
CID 66263553
(2S)-1-[(2R)-3-[[(1R)-1-benzamido-2-phenylethyl]-dihydroxysilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11328897
1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 88695614
(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid (CID 135315648) is (2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid is CC(C)C(NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PHYWMFLUXHLDGX-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(2)14(18-15(20)12-7-4-3-5-8-12)16(21)19-10-6-9-13(19)17(22)23/h3-5,7-8,11,13-14H,6,9-10H2,1-2H3,(H,18,20)(H,22,23)/t13-,14?/m0/s1.
What are the key properties of (2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135315648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).