tert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C19H30N2O4S — CID 96521336

IUPACtert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC[C@H](CC[S@@](C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O4S/c1-14(11-12-26(5)24)20-17(22)16(13-15-9-7-6-8-10-15)21-18(23)25-19(2,3)4/h6-10,14,16H,11-13H2,1-5H3,(H,20,22)(H,21,23)/t14-,16+,26-/m1/s1
InChIKeyUFIQLDHCEKATHF-WVYTTYECSA-N
MW382.53 g/mol
LogP2.40
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 96521336) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID96521336
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Nametert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC[C@H](CC[S@@](C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O4S/c1-14(11-12-26(5)24)20-17(22)16(13-15-9-7-6-8-10-15)21-18(23)25-19(2,3)4/h6-10,14,16H,11-13H2,1-5H3,(H,20,22)(H,21,23)/t14-,16+,26-/m1/s1
InChIKeyUFIQLDHCEKATHF-WVYTTYECSA-N
XLogP2.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102407295
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 96521336) is tert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is C[C@H](CC[S@@](C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is UFIQLDHCEKATHF-WVYTTYECSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-14(11-12-26(5)24)20-17(22)16(13-15-9-7-6-8-10-15)21-18(23)25-19(2,3)4/h6-10,14,16H,11-13H2,1-5H3,(H,20,22)(H,21,23)/t14-,16+,26-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 382.53 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 96521336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).