[(2S)-1-(2-aminoanilino)-1-oxo-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate

C21H27N3O4 — CID 175480757

IUPAC[(2S)-1-(2-aminoanilino)-1-oxo-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H](COCc1ccccc1)C(=O)Nc1ccccc1N
InChIInChI=1S/C21H27N3O4/c1-21(2,3)24-20(26)28-18(14-27-13-15-9-5-4-6-10-15)19(25)23-17-12-8-7-11-16(17)22/h4-12,18H,13-14,22H2,1-3H3,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyKMMXXNVFTXEIRI-SFHVURJKSA-N
MW385.46 g/mol
LogP3.32
Rot. Bonds7

About [(2S)-1-(2-aminoanilino)-1-oxo-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate

[(2S)-1-(2-aminoanilino)-1-oxo-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate (PubChem CID 175480757) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is [(2S)-1-(2-aminoanilino)-1-oxo-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-1-(2-aminoanilino)-1-oxo-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate
PubChem CID175480757
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name[(2S)-1-(2-aminoanilino)-1-oxo-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H](COCc1ccccc1)C(=O)Nc1ccccc1N
InChIInChI=1S/C21H27N3O4/c1-21(2,3)24-20(26)28-18(14-27-13-15-9-5-4-6-10-15)19(25)23-17-12-8-7-11-16(17)22/h4-12,18H,13-14,22H2,1-3H3,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyKMMXXNVFTXEIRI-SFHVURJKSA-N
XLogP3.32
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate
CID 175101477
[(2R)-1-[3-(hydroxymethyl)morpholin-4-yl]-1-oxo-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate
CID 174666378
2-(2-phenylmethoxyethoxy)propyl N-tert-butylcarbamate
CID 90840160
2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate
CID 91455636
2-amino-4,4-dimethyl-1-phenylmethoxypentan-3-one
CID 142227491
(2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;chloromethane
CID 90713192
2-methylpropyl N-(2-aminophenyl)carbamate
CID 43185966
[(2S)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl] carbamate
CID 174753474
N-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide
CID 23404392
[(2R)-1-oxo-3-phenyl-1-(quinolin-3-ylamino)propan-2-yl] N-tert-butylcarbamate
CID 177445632
[1-(2-aminoanilino)-1-oxopropan-2-yl] acetate
CID 167409598
tert-butyl (2R)-2-(phenylmethoxymethyl)butanoate
CID 134963822

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-aminoanilino)-1-oxo-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-1-(2-aminoanilino)-1-oxo-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate (CID 175480757) is [(2S)-1-(2-aminoanilino)-1-oxo-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-1-(2-aminoanilino)-1-oxo-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-1-(2-aminoanilino)-1-oxo-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@@H](COCc1ccccc1)C(=O)Nc1ccccc1N.
What is the InChIKey of [(2S)-1-(2-aminoanilino)-1-oxo-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate?
The InChIKey is KMMXXNVFTXEIRI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-21(2,3)24-20(26)28-18(14-27-13-15-9-5-4-6-10-15)19(25)23-17-12-8-7-11-16(17)22/h4-12,18H,13-14,22H2,1-3H3,(H,23,25)(H,24,26)/t18-/m0/s1.
What are the key properties of [(2S)-1-(2-aminoanilino)-1-oxo-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate?
[(2S)-1-(2-aminoanilino)-1-oxo-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate has a molecular weight of 385.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-aminoanilino)-1-oxo-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175480757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).