propan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate

C23H30N3O5+ — CID 153488806

IUPACpropan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1
InChIInChI=1S/C23H29N3O5/c1-16(2)31-22(28)18(4)25-21(27)20-10-12-26(13-11-20)15-30-23(29)24-17(3)14-19-8-6-5-7-9-19/h5-13,16-18H,14-15H2,1-4H3,(H-,24,25,27,29)/p+1/t17-,18-/m0/s1
InChIKeyMDPFGUHKSYVLDR-ROUUACIJSA-O
MW428.51 g/mol
LogP2.36
Rot. Bonds9

About propan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate

propan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate (PubChem CID 153488806) has the molecular formula C23H30N3O5+ and a molecular weight of 428.51 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate
PubChem CID153488806
Molecular FormulaC23H30N3O5+
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Namepropan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1
InChIInChI=1S/C23H29N3O5/c1-16(2)31-22(28)18(4)25-21(27)20-10-12-26(13-11-20)15-30-23(29)24-17(3)14-19-8-6-5-7-9-19/h5-13,16-18H,14-15H2,1-4H3,(H-,24,25,27,29)/p+1/t17-,18-/m0/s1
InChIKeyMDPFGUHKSYVLDR-ROUUACIJSA-O
XLogP2.36
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
[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
[(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
(2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid
CID 162186340
(2-benzamido-3-phenylpropyl) (2S)-2-benzamidopropanoate
CID 151924983
N-(1-phenylpropan-2-yl)-4-sulfanylbenzamide
CID 107029231
tert-butyl (2S,3S)-2-amino-3-methylpentanoate;tert-butyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;tert-butyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;pyridine-4-carbonyl chloride;chloride;iodide;dihydrochloride
CID 162214463
tert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate
CID 159984361
(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
methyl (2S)-2-benzamidopropanoate
CID 6364617
propan-2-yl N-[1-(4-aminophenyl)propan-2-yl]carbamate
CID 20667102
prop-2-enyl 2-benzamidopropanoate
CID 2910482

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate (CID 153488806) is propan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate is CC(C)OC(=O)[C@H](C)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.
What is the InChIKey of propan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate?
The InChIKey is MDPFGUHKSYVLDR-ROUUACIJSA-O. The full InChI is InChI=1S/C23H29N3O5/c1-16(2)31-22(28)18(4)25-21(27)20-10-12-26(13-11-20)15-30-23(29)24-17(3)14-19-8-6-5-7-9-19/h5-13,16-18H,14-15H2,1-4H3,(H-,24,25,27,29)/p+1/t17-,18-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate?
propan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate has a molecular weight of 428.51 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate is sourced from PubChem (CID 153488806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).