tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]carbamate

C19H23N3O4 — CID 18637474

IUPACtert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccncc1
InChIInChI=1S/C19H23N3O4/c1-19(2,3)26-18(25)22-16(12-13-4-6-15(23)7-5-13)17(24)21-14-8-10-20-11-9-14/h4-11,16,23H,12H2,1-3H3,(H,22,25)(H,20,21,24)/t16-/m0/s1
InChIKeyJZHDCUXTRWKUFS-INIZCTEOSA-N
MW357.41 g/mol
LogP2.86
Rot. Bonds5

About tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]carbamate (PubChem CID 18637474) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]carbamate
PubChem CID18637474
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Nametert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccncc1
InChIInChI=1S/C19H23N3O4/c1-19(2,3)26-18(25)22-16(12-13-4-6-15(23)7-5-13)17(24)21-14-8-10-20-11-9-14/h4-11,16,23H,12H2,1-3H3,(H,22,25)(H,20,21,24)/t16-/m0/s1
InChIKeyJZHDCUXTRWKUFS-INIZCTEOSA-N
XLogP2.86
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3,4-Dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-(3-hydroxyphenyl)acetamide
CID 25207521
(2R)-N'-hydroxy-N-[(2R)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 44311313
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44346002
deamino-Cys(1)-Tyr-Ile-Gln-Asn-Cys(1)-N(pyrid-4-ylmethyl)Gly-Leu-Gly-NH2
CID 118719841
deamino-Cys(1)-Tyr-Ile-Gln-Asn-Cys(1)-N(2-pyrid-4-ylethyl)Gly-Leu-Gly-NH2
CID 118719844
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-pyridin-4-ylpropanamide
CID 24818296
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]pentanamide
CID 14485209
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]pentanamide
CID 14485212
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 17543573
(S)-3-((S)-2-{(S)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-pyridin-3-yl-propionylamino)-N-{(S)-1-[(S)-1-(carbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propyl}-succinamic acid
CID 44274561
(S)-3-((S)-2-{(S)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-pyridin-2-yl-propionylamino)-N-{(S)-1-[(S)-1-(carbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propyl}-succinamic acid
CID 44274614
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345702

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]carbamate (CID 18637474) is tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccncc1.
What is the InChIKey of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]carbamate?
The InChIKey is JZHDCUXTRWKUFS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-19(2,3)26-18(25)22-16(12-13-4-6-15(23)7-5-13)17(24)21-14-8-10-20-11-9-14/h4-11,16,23H,12H2,1-3H3,(H,22,25)(H,20,21,24)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]carbamate has a molecular weight of 357.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]carbamate is sourced from PubChem (CID 18637474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).