benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate

C22H28N2O3 — CID 57133848

IUPACbenzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate
SMILESC[C@@H](c1ccccc1)N(C(=O)OCc1ccccc1)C(=O)C(N)C(C)(C)C
InChIInChI=1S/C22H28N2O3/c1-16(18-13-9-6-10-14-18)24(20(25)19(23)22(2,3)4)21(26)27-15-17-11-7-5-8-12-17/h5-14,16,19H,15,23H2,1-4H3/t16-,19?/m0/s1
InChIKeyURQTZGVIIIOFTM-UCFFOFKASA-N
MW368.48 g/mol
LogP4.29
Rot. Bonds5

About benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate

benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate (PubChem CID 57133848) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate
PubChem CID57133848
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Namebenzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate
SMILESC[C@@H](c1ccccc1)N(C(=O)OCc1ccccc1)C(=O)C(N)C(C)(C)C
InChIInChI=1S/C22H28N2O3/c1-16(18-13-9-6-10-14-18)24(20(25)19(23)22(2,3)4)21(26)27-15-17-11-7-5-8-12-17/h5-14,16,19H,15,23H2,1-4H3/t16-,19?/m0/s1
InChIKeyURQTZGVIIIOFTM-UCFFOFKASA-N
XLogP4.29
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
tert-butyl N-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-benzhydrylcarbamate
CID 70053306
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 22853810
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid
CID 70558855
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 101429847
2-amino-N-benzyl-N,3,3-trimethylbutanamide
CID 76891956
(2S)-2-amino-N-benzyl-N,3,3-trimethylbutanamide
CID 61148158
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 57242588

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate?
The IUPAC name of benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate (CID 57133848) is benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate?
The canonical SMILES for benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate is C[C@@H](c1ccccc1)N(C(=O)OCc1ccccc1)C(=O)C(N)C(C)(C)C.
What is the InChIKey of benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate?
The InChIKey is URQTZGVIIIOFTM-UCFFOFKASA-N. The full InChI is InChI=1S/C22H28N2O3/c1-16(18-13-9-6-10-14-18)24(20(25)19(23)22(2,3)4)21(26)27-15-17-11-7-5-8-12-17/h5-14,16,19H,15,23H2,1-4H3/t16-,19?/m0/s1.
What are the key properties of benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate?
benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate has a molecular weight of 368.48 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate is sourced from PubChem (CID 57133848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).