benzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C18H23N3O3S — CID 146036334

IUPACbenzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OCc1ccccc1)C(=O)C1CCCN1C#N
InChIInChI=1S/C18H23N3O3S/c1-25-11-9-15(17(22)16-8-5-10-21(16)13-19)20-18(23)24-12-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-12H2,1H3,(H,20,23)/t15-,16?/m0/s1
InChIKeyHFKIFTLSZSNUDM-VYRBHSGPSA-N
MW361.47 g/mol
LogP2.55
Rot. Bonds8

About benzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 146036334) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID146036334
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Namebenzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OCc1ccccc1)C(=O)C1CCCN1C#N
InChIInChI=1S/C18H23N3O3S/c1-25-11-9-15(17(22)16-8-5-10-21(16)13-19)20-18(23)24-12-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-12H2,1H3,(H,20,23)/t15-,16?/m0/s1
InChIKeyHFKIFTLSZSNUDM-VYRBHSGPSA-N
XLogP2.55
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate
CID 59123211
benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate
CID 158928926
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate
CID 101460182
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
(2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 7082626
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
benzyl N-[(2R)-1-[[(2S)-2-cyanopyrrolidin-1-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 139971235
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 146036334) is benzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)C1CCCN1C#N.
What is the InChIKey of benzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HFKIFTLSZSNUDM-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-25-11-9-15(17(22)16-8-5-10-21(16)13-19)20-18(23)24-12-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-12H2,1H3,(H,20,23)/t15-,16?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 361.47 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146036334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).