(2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid

C13H22N2O3 — CID 104929060

IUPAC(2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)N1CC=C(C(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-9(11(16)17)14-12(18)15-7-5-10(6-8-15)13(2,3)4/h5,9H,6-8H2,1-4H3,(H,14,18)(H,16,17)/t9-/m0/s1
InChIKeyMTIIHOPBPZJWCS-VIFPVBQESA-N
MW254.33 g/mol
LogP1.85
Rot. Bonds2

About (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid

(2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid (PubChem CID 104929060) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid
PubChem CID104929060
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)N1CC=C(C(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-9(11(16)17)14-12(18)15-7-5-10(6-8-15)13(2,3)4/h5,9H,6-8H2,1-4H3,(H,14,18)(H,16,17)/t9-/m0/s1
InChIKeyMTIIHOPBPZJWCS-VIFPVBQESA-N
XLogP1.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 115774734
(2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid
CID 104929075
5-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]hexanoic acid
CID 114460562
2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114460587
3-hydroxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid
CID 114490462
4-tert-butyl-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 115774578
4-tert-butyl-N-cyclopentyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 115774573
(2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
CID 104930405
(2S)-2-(2,5-dihydropyrrole-1-carbonylamino)propanoic acid
CID 130680339
(2R)-2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-1-one
CID 104928967
2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid
CID 114459831
(2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid
CID 104930400

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid (CID 104929060) is (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid is C[C@H](NC(=O)N1CC=C(C(C)(C)C)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid?
The InChIKey is MTIIHOPBPZJWCS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(11(16)17)14-12(18)15-7-5-10(6-8-15)13(2,3)4/h5,9H,6-8H2,1-4H3,(H,14,18)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid?
(2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 104929060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).