benzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate

C19H25N3O3 — CID 59123211

IUPACbenzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)C1CCCN1C#N)C(=O)OCc1ccccc1
InChIInChI=1S/C19H25N3O3/c1-14(2)11-16(19(24)25-12-15-7-4-3-5-8-15)21-18(23)17-9-6-10-22(17)13-20/h3-5,7-8,14,16-17H,6,9-12H2,1-2H3,(H,21,23)/t16-,17?/m0/s1
InChIKeyABXDXHOBYQAKGN-BHWOMJMDSA-N
MW343.43 g/mol
LogP2.21
Rot. Bonds7

About benzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate

benzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate (PubChem CID 59123211) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is benzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate
PubChem CID59123211
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Namebenzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)C1CCCN1C#N)C(=O)OCc1ccccc1
InChIInChI=1S/C19H25N3O3/c1-14(2)11-16(19(24)25-12-15-7-4-3-5-8-15)21-18(23)17-9-6-10-22(17)13-20/h3-5,7-8,14,16-17H,6,9-12H2,1-2H3,(H,21,23)/t16-,17?/m0/s1
InChIKeyABXDXHOBYQAKGN-BHWOMJMDSA-N
XLogP2.21
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 146036334
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-4-methylpentanoate
CID 10532926
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830
benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 129449829
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate
CID 10665277
benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate
CID 10841963
benzyl N-[(2R)-1-[[(2S)-2-cyanopyrrolidin-1-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 139971235
1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10365511
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591
benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 92842574

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate (CID 59123211) is benzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)C1CCCN1C#N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate?
The InChIKey is ABXDXHOBYQAKGN-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-14(2)11-16(19(24)25-12-15-7-4-3-5-8-15)21-18(23)17-9-6-10-22(17)13-20/h3-5,7-8,14,16-17H,6,9-12H2,1-2H3,(H,21,23)/t16-,17?/m0/s1.
What are the key properties of benzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate?
benzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate has a molecular weight of 343.43 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate is sourced from PubChem (CID 59123211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).