(2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid

C21H25N2O6+ — CID 162186340

IUPAC(2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid
SMILESC[C@@H](Cc1ccccc1)NC(=O)OC[n+]1cccc(C(=O)C[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C21H24N2O6/c1-15(10-16-6-3-2-4-7-16)22-21(28)29-14-23-9-5-8-17(12-23)19(25)11-18(13-24)20(26)27/h2-9,12,15,18,24H,10-11,13-14H2,1H3,(H-,22,26,27,28)/p+1/t15-,18-/m0/s1
InChIKeyKVBBELSHSBKMAN-YJBOKZPZSA-O
MW401.44 g/mol
LogP1.55
Rot. Bonds10

About (2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid

(2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid (PubChem CID 162186340) has the molecular formula C21H25N2O6+ and a molecular weight of 401.44 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid
PubChem CID162186340
Molecular FormulaC21H25N2O6+
Molecular Weight401.44 g/mol
Exact Mass401.17
IUPAC Name(2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid
SMILESC[C@@H](Cc1ccccc1)NC(=O)OC[n+]1cccc(C(=O)C[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C21H24N2O6/c1-15(10-16-6-3-2-4-7-16)22-21(28)29-14-23-9-5-8-17(12-23)19(25)11-18(13-24)20(26)27/h2-9,12,15,18,24H,10-11,13-14H2,1H3,(H-,22,26,27,28)/p+1/t15-,18-/m0/s1
InChIKeyKVBBELSHSBKMAN-YJBOKZPZSA-O
XLogP1.55
TPSA116.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride
CID 163960203
[3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;hexachloride
CID 158690340
(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;chloride
CID 158537246
tert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate
CID 159984361
propan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate
CID 153488806
[4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate
CID 153488828
[3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate
CID 118547258
benzyl N-[(2R)-1-[4-[(2S)-2,3-dihydroxypropyl]phenyl]propan-2-yl]carbamate
CID 59963897
2-[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid;methanesulfonic acid
CID 162325978
(2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride
CID 158479221
(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 157441521
2-hydroxy-N-(1-phenylpropan-2-yl)acetamide
CID 163342933

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid?
The IUPAC name of (2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid (CID 162186340) is (2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid?
The canonical SMILES for (2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid is C[C@@H](Cc1ccccc1)NC(=O)OC[n+]1cccc(C(=O)C[C@@H](CO)C(=O)O)c1.
What is the InChIKey of (2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid?
The InChIKey is KVBBELSHSBKMAN-YJBOKZPZSA-O. The full InChI is InChI=1S/C21H24N2O6/c1-15(10-16-6-3-2-4-7-16)22-21(28)29-14-23-9-5-8-17(12-23)19(25)11-18(13-24)20(26)27/h2-9,12,15,18,24H,10-11,13-14H2,1H3,(H-,22,26,27,28)/p+1/t15-,18-/m0/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid?
(2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid has a molecular weight of 401.44 g/mol, XLogP of 1.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid is sourced from PubChem (CID 162186340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).