tert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate

C22H29N3O3 — CID 97006840

IUPACtert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate
SMILESCN(C)c1ccccc1NC(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H29N3O3/c1-22(2,3)28-21(27)24-18(16-11-7-6-8-12-16)15-20(26)23-17-13-9-10-14-19(17)25(4)5/h6-14,18H,15H2,1-5H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyDOLQGCWIMXVDQP-SFHVURJKSA-N
MW383.49 g/mol
LogP4.35
Rot. Bonds6

About tert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate

tert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 97006840) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate
PubChem CID97006840
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nametert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate
SMILESCN(C)c1ccccc1NC(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H29N3O3/c1-22(2,3)28-21(27)24-18(16-11-7-6-8-12-16)15-20(26)23-17-13-9-10-14-19(17)25(4)5/h6-14,18H,15H2,1-5H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyDOLQGCWIMXVDQP-SFHVURJKSA-N
XLogP4.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate
CID 71845559
tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate
CID 140535621
tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
CID 162418431
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
tert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate
CID 95781912
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]carbamate
CID 118899189
methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate
CID 97017592
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate (CID 97006840) is tert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate is CN(C)c1ccccc1NC(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is DOLQGCWIMXVDQP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(2,3)28-21(27)24-18(16-11-7-6-8-12-16)15-20(26)23-17-13-9-10-14-19(17)25(4)5/h6-14,18H,15H2,1-5H3,(H,23,26)(H,24,27)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate?
tert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 383.49 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 97006840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).