tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C24H33N3O3 — CID 56601828

IUPACtert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1
InChIInChI=1S/C24H33N3O3/c1-16(2)20(27-23(29)30-24(3,4)5)22(28)26-21(18-14-10-7-11-15-18)19(25)17-12-8-6-9-13-17/h6-16,19-21H,25H2,1-5H3,(H,26,28)(H,27,29)/t19-,20-,21-/m0/s1
InChIKeyNAZILTLOCTVEJB-ACRUOGEOSA-N
MW411.55 g/mol
LogP4.09
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56601828) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID56601828
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Nametert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1
InChIInChI=1S/C24H33N3O3/c1-16(2)20(27-23(29)30-24(3,4)5)22(28)26-21(18-14-10-7-11-15-18)19(25)17-12-8-6-9-13-17/h6-16,19-21H,25H2,1-5H3,(H,26,28)(H,27,29)/t19-,20-,21-/m0/s1
InChIKeyNAZILTLOCTVEJB-ACRUOGEOSA-N
XLogP4.09
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(1-amino-3-methyl-1-phenylbutan-2-yl)carbamate
CID 102537977
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101201490
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
(1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate
CID 157326736
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylhydrazinyl)propan-2-yl]amino]butan-2-yl]carbamate
CID 11047099
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
methyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate
CID 132545120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56601828) is tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NAZILTLOCTVEJB-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-16(2)20(27-23(29)30-24(3,4)5)22(28)26-21(18-14-10-7-11-15-18)19(25)17-12-8-6-9-13-17/h6-16,19-21H,25H2,1-5H3,(H,26,28)(H,27,29)/t19-,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 411.55 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56601828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).