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

C20H26ClN3O3 — CID 66988425

IUPAC[(2S)-1-[methyl(propan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
SMILESCC(C)N(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccncc1)C(=O)O.Cl
InChIInChI=1S/C20H25N3O3.ClH/c1-15(2)22(3)19(24)18(13-16-7-5-4-6-8-16)23(20(25)26)14-17-9-11-21-12-10-17;/h4-12,15,18H,13-14H2,1-3H3,(H,25,26);1H/t18-;/m0./s1
InChIKeyIYCFFQRMSULXAY-FERBBOLQSA-N
MW391.90 g/mol
LogP3.46
Rot. Bonds7

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

[(2S)-1-[methyl(propan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride (PubChem CID 66988425) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is [(2S)-1-[methyl(propan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride.

Molecular Properties

Compound Name[(2S)-1-[methyl(propan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
PubChem CID66988425
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name[(2S)-1-[methyl(propan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
SMILESCC(C)N(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccncc1)C(=O)O.Cl
InChIInChI=1S/C20H25N3O3.ClH/c1-15(2)22(3)19(24)18(13-16-7-5-4-6-8-16)23(20(25)26)14-17-9-11-21-12-10-17;/h4-12,15,18H,13-14H2,1-3H3,(H,25,26);1H/t18-;/m0./s1
InChIKeyIYCFFQRMSULXAY-FERBBOLQSA-N
XLogP3.46
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[acetyl(benzyl)amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 133214013
[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
CID 66988562
(2S)-2-(dimethylamino)-3-phenyl-N-(2-pyridin-4-ylethyl)propanamide
CID 86285465
benzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid
CID 66717061
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid
CID 67083610
N-benzyl-N-propan-2-ylacetamide
CID 23534449
2-[benzyl(3-phenylpropanoyl)amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 133214149
benzyl(butan-2-yl)carbamic acid
CID 18954164
N-benzyl-N-propan-2-ylpyridine-2-carboxamide
CID 42778097
N,N'-dibenzyl-N-methyl-N'-propan-2-ylpropanediamide
CID 108946081

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[methyl(propan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride?
The IUPAC name of [(2S)-1-[methyl(propan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride (CID 66988425) is [(2S)-1-[methyl(propan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride.
What is the SMILES notation for [(2S)-1-[methyl(propan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride?
The canonical SMILES for [(2S)-1-[methyl(propan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride is CC(C)N(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccncc1)C(=O)O.Cl.
What is the InChIKey of [(2S)-1-[methyl(propan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride?
The InChIKey is IYCFFQRMSULXAY-FERBBOLQSA-N. The full InChI is InChI=1S/C20H25N3O3.ClH/c1-15(2)22(3)19(24)18(13-16-7-5-4-6-8-16)23(20(25)26)14-17-9-11-21-12-10-17;/h4-12,15,18H,13-14H2,1-3H3,(H,25,26);1H/t18-;/m0./s1.
What are the key properties of [(2S)-1-[methyl(propan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride?
[(2S)-1-[methyl(propan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[methyl(propan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride is sourced from PubChem (CID 66988425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).