1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid

C14H20N2O5 — CID 175531214

IUPAC1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid
SMILESC[C@@H](Cn1ccc(C(=O)O)cc1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H20N2O5/c1-9(15-13(20)21-14(2,3)4)8-16-6-5-10(12(18)19)7-11(16)17/h5-7,9H,8H2,1-4H3,(H,15,20)(H,18,19)/t9-/m0/s1
InChIKeyYIBUCLCZEIJWFC-VIFPVBQESA-N
MW296.32 g/mol
LogP1.46
Rot. Bonds4

About 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid

1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid (PubChem CID 175531214) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid
PubChem CID175531214
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid
SMILESC[C@@H](Cn1ccc(C(=O)O)cc1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H20N2O5/c1-9(15-13(20)21-14(2,3)4)8-16-6-5-10(12(18)19)7-11(16)17/h5-7,9H,8H2,1-4H3,(H,15,20)(H,18,19)/t9-/m0/s1
InChIKeyYIBUCLCZEIJWFC-VIFPVBQESA-N
XLogP1.46
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid
CID 175390386
5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid
CID 175531121
tert-butyl N-[(2S)-1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate
CID 54119275
tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate
CID 22612704
methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate
CID 167442348
tert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate
CID 54047981
methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylate
CID 167472218
tert-butyl N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]carbamate
CID 63789574
tert-butyl N-[1-(8,9-dihydro-7H-pyrano[2,3-g]indol-1-yl)propan-2-yl]carbamate
CID 22282652
1-[2-(2-methylpropylamino)-2-oxoethyl]-2-oxopyridine-4-carboxylic acid
CID 82901827
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-4-carboxylate
CID 167225515
3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-6-carboxylic acid
CID 174209743

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid (CID 175531214) is 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid is C[C@@H](Cn1ccc(C(=O)O)cc1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid?
The InChIKey is YIBUCLCZEIJWFC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20N2O5/c1-9(15-13(20)21-14(2,3)4)8-16-6-5-10(12(18)19)7-11(16)17/h5-7,9H,8H2,1-4H3,(H,15,20)(H,18,19)/t9-/m0/s1.
What are the key properties of 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid?
1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 175531214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).