2-[[(2R)-3-carboxy-1-pyridin-2-ylbut-3-en-2-yl]amino]-4-methylpentanoic acid

C16H22N2O4 — CID 142163725

IUPAC2-[[(2R)-3-carboxy-1-pyridin-2-ylbut-3-en-2-yl]amino]-4-methylpentanoic acid
SMILESC=C(C(=O)O)[C@@H](Cc1ccccn1)NC(CC(C)C)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-10(2)8-14(16(21)22)18-13(11(3)15(19)20)9-12-6-4-5-7-17-12/h4-7,10,13-14,18H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)/t13-,14?/m1/s1
InChIKeySGHMLDUWSAVAQB-KWCCSABGSA-N
MW306.36 g/mol
LogP1.72
Rot. Bonds9

About 2-[[(2R)-3-carboxy-1-pyridin-2-ylbut-3-en-2-yl]amino]-4-methylpentanoic acid

2-[[(2R)-3-carboxy-1-pyridin-2-ylbut-3-en-2-yl]amino]-4-methylpentanoic acid (PubChem CID 142163725) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[[(2R)-3-carboxy-1-pyridin-2-ylbut-3-en-2-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2R)-3-carboxy-1-pyridin-2-ylbut-3-en-2-yl]amino]-4-methylpentanoic acid
PubChem CID142163725
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[[(2R)-3-carboxy-1-pyridin-2-ylbut-3-en-2-yl]amino]-4-methylpentanoic acid
SMILESC=C(C(=O)O)[C@@H](Cc1ccccn1)NC(CC(C)C)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-10(2)8-14(16(21)22)18-13(11(3)15(19)20)9-12-6-4-5-7-17-12/h4-7,10,13-14,18H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)/t13-,14?/m1/s1
InChIKeySGHMLDUWSAVAQB-KWCCSABGSA-N
XLogP1.72
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(ethylamino)-3-pyridin-2-ylpropanoic acid
CID 83698578
(2S)-2-(carboxyamino)-3-pyridin-2-ylpropanoic acid
CID 90150229
2-(propanoylamino)-3-pyridin-2-ylpropanoic acid
CID 141086627
fermium;2-(oxomethylamino)-3-pyridin-2-ylpropanoic acid
CID 171093339
(2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid
CID 58632916
2-hydroxy-3-pyridin-2-ylpropanoic acid chloride
CID 5351816
(2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid
CID 58632923
N,N,4-trimethyl-2-(pyridin-2-ylmethylamino)pentanamide
CID 43675023
ethane;3-methyl-4-pyridin-2-ylbutan-2-one
CID 177154285
2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
CID 20596029
(2S)-2-nitroso-3-pyridin-2-ylpropanoic acid
CID 88932015
2-(2-methylsulfanylpropyl)pyridine;oxalic acid;platinum
CID 87206612

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-carboxy-1-pyridin-2-ylbut-3-en-2-yl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(2R)-3-carboxy-1-pyridin-2-ylbut-3-en-2-yl]amino]-4-methylpentanoic acid (CID 142163725) is 2-[[(2R)-3-carboxy-1-pyridin-2-ylbut-3-en-2-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(2R)-3-carboxy-1-pyridin-2-ylbut-3-en-2-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(2R)-3-carboxy-1-pyridin-2-ylbut-3-en-2-yl]amino]-4-methylpentanoic acid is C=C(C(=O)O)[C@@H](Cc1ccccn1)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(2R)-3-carboxy-1-pyridin-2-ylbut-3-en-2-yl]amino]-4-methylpentanoic acid?
The InChIKey is SGHMLDUWSAVAQB-KWCCSABGSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10(2)8-14(16(21)22)18-13(11(3)15(19)20)9-12-6-4-5-7-17-12/h4-7,10,13-14,18H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)/t13-,14?/m1/s1.
What are the key properties of 2-[[(2R)-3-carboxy-1-pyridin-2-ylbut-3-en-2-yl]amino]-4-methylpentanoic acid?
2-[[(2R)-3-carboxy-1-pyridin-2-ylbut-3-en-2-yl]amino]-4-methylpentanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-carboxy-1-pyridin-2-ylbut-3-en-2-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 142163725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).