methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate

C22H27NO4 — CID 134924895

IUPACmethyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate
SMILESCOC(=O)[C@H](CN(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-21(25)23(15-17-11-7-5-8-12-17)16-19(20(24)26-4)18-13-9-6-10-14-18/h5-14,19H,15-16H2,1-4H3/t19-/m1/s1
InChIKeyWMDMEWPRBDRCAE-LJQANCHMSA-N
MW369.46 g/mol
LogP4.38
Rot. Bonds6

About methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate

methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate (PubChem CID 134924895) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate
PubChem CID134924895
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namemethyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate
SMILESCOC(=O)[C@H](CN(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-21(25)23(15-17-11-7-5-8-12-17)16-19(20(24)26-4)18-13-9-6-10-14-18/h5-14,19H,15-16H2,1-4H3/t19-/m1/s1
InChIKeyWMDMEWPRBDRCAE-LJQANCHMSA-N
XLogP4.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate
CID 67617922
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
methyl 3-[(3-amino-2,2-dimethylpropyl)-methylamino]-2-phenylpropanoate
CID 79652279
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate
CID 162417339
methyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate
CID 136864367

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate?
The IUPAC name of methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate (CID 134924895) is methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate.
What is the SMILES notation for methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate?
The canonical SMILES for methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate is COC(=O)[C@H](CN(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate?
The InChIKey is WMDMEWPRBDRCAE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)27-21(25)23(15-17-11-7-5-8-12-17)16-19(20(24)26-4)18-13-9-6-10-14-18/h5-14,19H,15-16H2,1-4H3/t19-/m1/s1.
What are the key properties of methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate?
methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate has a molecular weight of 369.46 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate is sourced from PubChem (CID 134924895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).