benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C27H30N2O3 — CID 18667067

IUPACbenzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2O3/c1-27(2,3)24(29-26(31)32-19-20-13-7-4-8-14-20)25(30)28-23(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23-24H,19H2,1-3H3,(H,28,30)(H,29,31)/t24-/m1/s1
InChIKeyKXPKXCZRJGKNDQ-XMMPIXPASA-N
MW430.55 g/mol
LogP5.23
Rot. Bonds7

About benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 18667067) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID18667067
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Namebenzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2O3/c1-27(2,3)24(29-26(31)32-19-20-13-7-4-8-14-20)25(30)28-23(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23-24H,19H2,1-3H3,(H,28,30)(H,29,31)/t24-/m1/s1
InChIKeyKXPKXCZRJGKNDQ-XMMPIXPASA-N
XLogP5.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
CID 19702969
benzyl N-[(3S)-2-(2-benzylhydrazinyl)-4,4-dimethylpent-1-en-3-yl]carbamate
CID 89192593
(3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 124868117
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
benzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate
CID 44551862
(2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 67530189
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 70836748
benzyl 4-amino-5-(benzhydrylamino)-5-oxopentanoate
CID 15692489
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamate
CID 59875757

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 18667067) is benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KXPKXCZRJGKNDQ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30N2O3/c1-27(2,3)24(29-26(31)32-19-20-13-7-4-8-14-20)25(30)28-23(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23-24H,19H2,1-3H3,(H,28,30)(H,29,31)/t24-/m1/s1.
What are the key properties of benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 430.55 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18667067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).