tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate

C17H27N3O3 — CID 142457429

IUPACtert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate
SMILESCC(C)[C@H](N)C(=O)NCc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H27N3O3/c1-11(2)14(18)15(21)19-10-12-6-8-13(9-7-12)20-16(22)23-17(3,4)5/h6-9,11,14H,10,18H2,1-5H3,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyPUZVRPTVBGOJQK-AWEZNQCLSA-N
MW321.42 g/mol
LogP2.63
Rot. Bonds5

About tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate

tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate (PubChem CID 142457429) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate
PubChem CID142457429
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate
SMILESCC(C)[C@H](N)C(=O)NCc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H27N3O3/c1-11(2)14(18)15(21)19-10-12-6-8-13(9-7-12)20-16(22)23-17(3,4)5/h6-9,11,14H,10,18H2,1-5H3,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyPUZVRPTVBGOJQK-AWEZNQCLSA-N
XLogP2.63
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-3-methylbutanamide
CID 79012217
2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride
CID 119277422
methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate
CID 107239586
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 22690639
tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917737
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
CID 174812466
[2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]azanium
CID 142071263

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate (CID 142457429) is tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate is CC(C)[C@H](N)C(=O)NCc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate?
The InChIKey is PUZVRPTVBGOJQK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-11(2)14(18)15(21)19-10-12-6-8-13(9-7-12)20-16(22)23-17(3,4)5/h6-9,11,14H,10,18H2,1-5H3,(H,19,21)(H,20,22)/t14-/m0/s1.
What are the key properties of tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate?
tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate has a molecular weight of 321.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 142457429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).