benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C19H28N2O4S — CID 3082865

IUPACbenzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCSCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H28N2O4S/c1-14(2)11-17(18(23)20-16(12-22)9-10-26-3)21-19(24)25-13-15-7-5-4-6-8-15/h4-8,12,14,16-17H,9-11,13H2,1-3H3,(H,20,23)(H,21,24)/t16-,17-/m0/s1
InChIKeyRXCRNUBYZRKEGC-IRXDYDNUSA-N
MW380.51 g/mol
LogP2.76
Rot. Bonds11

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

benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 3082865) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID3082865
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCSCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H28N2O4S/c1-14(2)11-17(18(23)20-16(12-22)9-10-26-3)21-19(24)25-13-15-7-5-4-6-8-15/h4-8,12,14,16-17H,9-11,13H2,1-3H3,(H,20,23)(H,21,24)/t16-,17-/m0/s1
InChIKeyRXCRNUBYZRKEGC-IRXDYDNUSA-N
XLogP2.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 3082865) is benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CSCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is RXCRNUBYZRKEGC-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-14(2)11-17(18(23)20-16(12-22)9-10-26-3)21-19(24)25-13-15-7-5-4-6-8-15/h4-8,12,14,16-17H,9-11,13H2,1-3H3,(H,20,23)(H,21,24)/t16-,17-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 380.51 g/mol, XLogP of 2.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 3082865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).