(2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C20H24N2O4 — CID 68740222

IUPAC(2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCc1ccccc1-c1ccnc(N(C(=O)OC(C)(C)C)[C@@H](C)C(=O)O)c1
InChIInChI=1S/C20H24N2O4/c1-13-8-6-7-9-16(13)15-10-11-21-17(12-15)22(14(2)18(23)24)19(25)26-20(3,4)5/h6-12,14H,1-5H3,(H,23,24)/t14-/m0/s1
InChIKeyMBCQENZVMBVQCB-AWEZNQCLSA-N
MW356.42 g/mol
LogP4.27
Rot. Bonds4

About (2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 68740222) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID68740222
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCc1ccccc1-c1ccnc(N(C(=O)OC(C)(C)C)[C@@H](C)C(=O)O)c1
InChIInChI=1S/C20H24N2O4/c1-13-8-6-7-9-16(13)15-10-11-21-17(12-15)22(14(2)18(23)24)19(25)26-20(3,4)5/h6-12,14H,1-5H3,(H,23,24)/t14-/m0/s1
InChIKeyMBCQENZVMBVQCB-AWEZNQCLSA-N
XLogP4.27
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoic acid
CID 23450228
tert-butyl N-butan-2-yl-N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 71256566
(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid
CID 141179478
2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 24820151
(2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 121472653
methyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate
CID 141179473
4-(2-methylphenyl)-2-phenylpyridine
CID 58435073
2-[3-(2-methylphenyl)phenoxy]propanoic acid
CID 82044805
(2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 140655247
methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate
CID 141179557
methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate
CID 141179475
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylic acid
CID 22036054

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 68740222) is (2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is Cc1ccccc1-c1ccnc(N(C(=O)OC(C)(C)C)[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is MBCQENZVMBVQCB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13-8-6-7-9-16(13)15-10-11-21-17(12-15)22(14(2)18(23)24)19(25)26-20(3,4)5/h6-12,14H,1-5H3,(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 356.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 68740222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).