(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid

C17H26N2O4 — CID 118973535

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(CCCc1cccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-5-14(15(20)21)19(16(22)23-17(2,3)4)11-7-9-13-8-6-10-18-12-13/h6,8,10,12,14H,5,7,9,11H2,1-4H3,(H,20,21)/t14-/m0/s1
InChIKeyIUEJJFNDZYDBON-AWEZNQCLSA-N
MW322.40 g/mol
LogP3.11
Rot. Bonds7

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid (PubChem CID 118973535) has the molecular formula C17H26N2O4 and a molecular weight of 322.40 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid
PubChem CID118973535
Molecular FormulaC17H26N2O4
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(CCCc1cccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-5-14(15(20)21)19(16(22)23-17(2,3)4)11-7-9-13-8-6-10-18-12-13/h6,8,10,12,14H,5,7,9,11H2,1-4H3,(H,20,21)/t14-/m0/s1
InChIKeyIUEJJFNDZYDBON-AWEZNQCLSA-N
XLogP3.11
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid with MolForge

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Related Compounds

3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]pentanoic acid
CID 145044145
3-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]propanoic acid
CID 118973522
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 69352582
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid
CID 87312954
tert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 58699972
tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
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
tert-butyl N-benzyl-N-(pyridine-3-carbonyl)carbamate
CID 101149304
2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 174758174
(2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 118973547
tert-butyl N-methyl-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
CID 103647372
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid (CID 118973535) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid is CC[C@@H](C(=O)O)N(CCCc1cccnc1)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid?
The InChIKey is IUEJJFNDZYDBON-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-5-14(15(20)21)19(16(22)23-17(2,3)4)11-7-9-13-8-6-10-18-12-13/h6,8,10,12,14H,5,7,9,11H2,1-4H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid has a molecular weight of 322.40 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid is sourced from PubChem (CID 118973535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).