tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate

C23H25N3O4 — CID 141199505

IUPACtert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)Nc1ccc2cnccc2c1
InChIInChI=1S/C23H25N3O4/c1-23(2,3)30-22(29)26-19(15-7-5-4-6-8-15)20(27)21(28)25-18-10-9-17-14-24-12-11-16(17)13-18/h4-14,19-20,27H,1-3H3,(H,25,28)(H,26,29)/t19-,20+/m0/s1
InChIKeyLCJQGVQANXVELQ-VQTJNVASSA-N
MW407.47 g/mol
LogP3.80
Rot. Bonds5

About tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate

tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate (PubChem CID 141199505) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate
PubChem CID141199505
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nametert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)Nc1ccc2cnccc2c1
InChIInChI=1S/C23H25N3O4/c1-23(2,3)30-22(29)26-19(15-7-5-4-6-8-15)20(27)21(28)25-18-10-9-17-14-24-12-11-16(17)13-18/h4-14,19-20,27H,1-3H3,(H,25,28)(H,26,29)/t19-,20+/m0/s1
InChIKeyLCJQGVQANXVELQ-VQTJNVASSA-N
XLogP3.80
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 59563789
tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 122468504
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686
benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 91755272
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
(6-methoxynaphthalen-2-yl) N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate
CID 91448387
methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate
CID 59563762
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-[1-[tert-butyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012526
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
N-isoquinolin-6-yl-2,2-dimethylpropanamide
CID 135199975
tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 167525732

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate (CID 141199505) is tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)Nc1ccc2cnccc2c1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is LCJQGVQANXVELQ-VQTJNVASSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-23(2,3)30-22(29)26-19(15-7-5-4-6-8-15)20(27)21(28)25-18-10-9-17-14-24-12-11-16(17)13-18/h4-14,19-20,27H,1-3H3,(H,25,28)(H,26,29)/t19-,20+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate?
tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 141199505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).