(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid

C14H20N2O4 — CID 69352582

IUPAC(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1cccnc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16(4)11(12(17)18)8-10-6-5-7-15-9-10/h5-7,9,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1
InChIKeyPHBWMPLIXGNQQE-NSHDSACASA-N
MW280.32 g/mol
LogP1.94
Rot. Bonds4

About (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid

(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 69352582) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID69352582
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1cccnc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16(4)11(12(17)18)8-10-6-5-7-15-9-10/h5-7,9,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1
InChIKeyPHBWMPLIXGNQQE-NSHDSACASA-N
XLogP1.94
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

lithium;methyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid;hydroxide
CID 167666478
2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid
CID 156690970
tert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 58699972
3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 137360249
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid
CID 71243392
3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 22327028
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 25232734
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid
CID 118973535

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 69352582) is (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid is CN(C(=O)OC(C)(C)C)[C@@H](Cc1cccnc1)C(=O)O.
What is the InChIKey of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is PHBWMPLIXGNQQE-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16(4)11(12(17)18)8-10-6-5-7-15-9-10/h5-7,9,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid?
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 69352582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).