[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride

C25H28ClN3O4 — CID 66988658

IUPAC[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
SMILESC[C@H](NC(=O)[C@](C)(Cc1ccc(O)cc1)N(Cc1ccncc1)C(=O)O)c1ccccc1.Cl
InChIInChI=1S/C25H27N3O4.ClH/c1-18(21-6-4-3-5-7-21)27-23(30)25(2,16-19-8-10-22(29)11-9-19)28(24(31)32)17-20-12-14-26-15-13-20;/h3-15,18,29H,16-17H2,1-2H3,(H,27,30)(H,31,32);1H/t18-,25-;/m0./s1
InChIKeyBECZHBPHKKHZFQ-WYCLLJLCSA-N
MW469.97 g/mol
LogP4.57
Rot. Bonds8

About [(2S)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride

[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride (PubChem CID 66988658) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is [(2S)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride.

Molecular Properties

Compound Name[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
PubChem CID66988658
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Name[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
SMILESC[C@H](NC(=O)[C@](C)(Cc1ccc(O)cc1)N(Cc1ccncc1)C(=O)O)c1ccccc1.Cl
InChIInChI=1S/C25H27N3O4.ClH/c1-18(21-6-4-3-5-7-21)27-23(30)25(2,16-19-8-10-22(29)11-9-19)28(24(31)32)17-20-12-14-26-15-13-20;/h3-15,18,29H,16-17H2,1-2H3,(H,27,30)(H,31,32);1H/t18-,25-;/m0./s1
InChIKeyBECZHBPHKKHZFQ-WYCLLJLCSA-N
XLogP4.57
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2S)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride with MolForge

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Related Compounds

[(2S)-3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid
CID 66988940
[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid
CID 77246298
(2,4-difluorophenyl)methyl-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamic acid
CID 57171610
2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 4252554
2-bromo-2-methyl-N-(1-pyridin-4-ylethyl)propanamide
CID 82110375
(2,5-difluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamic acid
CID 67015299
2-bromo-2-methyl-N-(1-phenylethyl)propanamide
CID 82109308
3-amino-2,2,3-trimethyl-N-[(1S)-1-pyridin-4-ylethyl]butanamide
CID 81410592
N-[(1R)-1-phenylethyl]pyridine-4-carboxamide
CID 730033
1-benzyl-1-(2,2-difluoroethyl)-3-(1-pyridin-4-ylethyl)urea
CID 71919619
1-N-(1-phenylethyl)-2-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109135595
3-chloro-2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 63681272

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride?
The IUPAC name of [(2S)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride (CID 66988658) is [(2S)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride.
What is the SMILES notation for [(2S)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride?
The canonical SMILES for [(2S)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride is C[C@H](NC(=O)[C@](C)(Cc1ccc(O)cc1)N(Cc1ccncc1)C(=O)O)c1ccccc1.Cl.
What is the InChIKey of [(2S)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride?
The InChIKey is BECZHBPHKKHZFQ-WYCLLJLCSA-N. The full InChI is InChI=1S/C25H27N3O4.ClH/c1-18(21-6-4-3-5-7-21)27-23(30)25(2,16-19-8-10-22(29)11-9-19)28(24(31)32)17-20-12-14-26-15-13-20;/h3-15,18,29H,16-17H2,1-2H3,(H,27,30)(H,31,32);1H/t18-,25-;/m0./s1.
What are the key properties of [(2S)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride?
[(2S)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride has a molecular weight of 469.97 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-hydroxyphenyl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride is sourced from PubChem (CID 66988658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).