(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid

C13H18N2O4 — CID 7020844

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)8-9-4-6-14-7-5-9/h4-7,10H,8H2,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyFNYWDMKESUACOU-JTQLQIEISA-N
MW266.30 g/mol
LogP1.60
Rot. Bonds4

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid (PubChem CID 7020844) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid
PubChem CID7020844
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)8-9-4-6-14-7-5-9/h4-7,10H,8H2,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyFNYWDMKESUACOU-JTQLQIEISA-N
XLogP1.60
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

L-4-Pyridylalanine
CID 7009701
3-(3-Pyridyl)alanine
CID 152953
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-(phenylmethyl)-9-(4-pyridinylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463273
tert-butyl N-[(1S)-1-{[(1S)-1-{[(2S,3S,5R)-3-hydroxy-5-methyl-5-{[(1S)-2-methyl-1-[(pyridin-4-ylmethyl)carbamoyl]propyl]carbamoyl}-1-phenylpentan-2-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamate
CID 23644687
6-(Isonicotinoylamino)hexanoic acid
CID 3235961
tert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-3-{[(1S)-2-methyl-1-[(pyridin-4-ylmethyl)carbamoyl]propyl]carbamoyl}propyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridecan-6-yl]carbamate
CID 23646331
Tert-Butyl {6-Oxo-6-[(Pyridin-3-Ylmethyl)amino]hexyl}carbamate
CID 91885508
6-[(Pyridin-4-ylmethyl)amino]hexanoic acid
CID 3240263
{(S)-1-[(S)-1-((2S,4S)-1-Benzyl-2-hydroxy-4-{(R)-2-methyl-1-[(pyridin-4-ylmethyl)-carbamoyl]-propylcarbamoyl}-pentylcarbamoyl)-ethylcarbamoyl]-3-methyl-butyl}-carbamic acid tert-butyl ester
CID 44317758
{(S)-1-[(S)-1-((2S,4S)-1-Benzyl-2-hydroxy-4-{(R)-2-methyl-1-[(pyridin-4-ylmethyl)-carbamoyl]-propylcarbamoyl}-pentylcarbamoyl)-ethylcarbamoyl]-propyl}-carbamic acid tert-butyl ester
CID 44317881
{(S)-1-[(S)-1-((2S,4S)-1-Benzyl-2-hydroxy-4-{(R)-2-methyl-1-[(pyridin-4-ylmethyl)-carbamoyl]-propylcarbamoyl}-pentylcarbamoyl)-ethylcarbamoyl]-butyl}-carbamic acid tert-butyl ester
CID 44317882
tert-butyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 56679223

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid (CID 7020844) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid?
The InChIKey is FNYWDMKESUACOU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)8-9-4-6-14-7-5-9/h4-7,10H,8H2,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid is sourced from PubChem (CID 7020844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).