tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate

C23H25N3O3 — CID 129379308

IUPACtert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](C(=O)Nc1cccc2cnccc12)c1ccccc1
InChIInChI=1S/C23H25N3O3/c1-23(2,3)29-22(28)25-15-19(16-8-5-4-6-9-16)21(27)26-20-11-7-10-17-14-24-13-12-18(17)20/h4-14,19H,15H2,1-3H3,(H,25,28)(H,26,27)/t19-/m1/s1
InChIKeyMQUYXTMHLZJTJO-LJQANCHMSA-N
MW391.47 g/mol
LogP4.48
Rot. Bonds5

About tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate

tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate (PubChem CID 129379308) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate
PubChem CID129379308
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nametert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](C(=O)Nc1cccc2cnccc12)c1ccccc1
InChIInChI=1S/C23H25N3O3/c1-23(2,3)29-22(28)25-15-19(16-8-5-4-6-9-16)21(27)26-20-11-7-10-17-14-24-13-12-18(17)20/h4-14,19H,15H2,1-3H3,(H,25,28)(H,26,27)/t19-/m1/s1
InChIKeyMQUYXTMHLZJTJO-LJQANCHMSA-N
XLogP4.48
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamic acid
CID 66600490
(2S)-2-amino-N-isoquinolin-5-yl-2-phenylacetamide
CID 104897242
tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 59563789
1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea
CID 95329190
tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 122468504
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
tert-butyl N-[3-(methoxyamino)-3-oxo-2-phenylpropyl]carbamate
CID 57222453
3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 64701832
N-isoquinolin-5-yl-3,3-dimethylbutanamide
CID 29371824
methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate
CID 59563762
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylpropanoic acid
CID 75365708
(2R)-2-amino-N-isoquinolin-5-ylpentanamide
CID 107568420

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate (CID 129379308) is tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](C(=O)Nc1cccc2cnccc12)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate?
The InChIKey is MQUYXTMHLZJTJO-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-23(2,3)29-22(28)25-15-19(16-8-5-4-6-9-16)21(27)26-20-11-7-10-17-14-24-13-12-18(17)20/h4-14,19H,15H2,1-3H3,(H,25,28)(H,26,27)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate?
tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate has a molecular weight of 391.47 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate is sourced from PubChem (CID 129379308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).