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

C16H31N3O4S — CID 13334461

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C16H31N3O4S/c1-10(2)9-12(19-15(22)23-16(3,4)5)14(21)18-11(13(17)20)7-8-24-6/h10-12H,7-9H2,1-6H3,(H2,17,20)(H,18,21)(H,19,22)/t11-,12-/m0/s1
InChIKeyOJANTFFQNUJOQL-RYUDHWBXSA-N
MW361.51 g/mol
LogP1.65
Rot. Bonds9

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

tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 13334461) has the molecular formula C16H31N3O4S and a molecular weight of 361.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID13334461
Molecular FormulaC16H31N3O4S
Molecular Weight361.51 g/mol
Exact Mass361.20
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C16H31N3O4S/c1-10(2)9-12(19-15(22)23-16(3,4)5)14(21)18-11(13(17)20)7-8-24-6/h10-12H,7-9H2,1-6H3,(H2,17,20)(H,18,21)(H,19,22)/t11-,12-/m0/s1
InChIKeyOJANTFFQNUJOQL-RYUDHWBXSA-N
XLogP1.65
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 13334461) is tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is OJANTFFQNUJOQL-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H31N3O4S/c1-10(2)9-12(19-15(22)23-16(3,4)5)14(21)18-11(13(17)20)7-8-24-6/h10-12H,7-9H2,1-6H3,(H2,17,20)(H,18,21)(H,19,22)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 361.51 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 13334461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).