[(2S)-3-methyl-1-oxo-1-[pent-4-enyl(pyridin-3-ylmethyl)amino]butan-2-yl]carbamic acid

C17H25N3O3 — CID 70247516

IUPAC[(2S)-3-methyl-1-oxo-1-[pent-4-enyl(pyridin-3-ylmethyl)amino]butan-2-yl]carbamic acid
SMILESC=CCCCN(Cc1cccnc1)C(=O)[C@@H](NC(=O)O)C(C)C
InChIInChI=1S/C17H25N3O3/c1-4-5-6-10-20(12-14-8-7-9-18-11-14)16(21)15(13(2)3)19-17(22)23/h4,7-9,11,13,15,19H,1,5-6,10,12H2,2-3H3,(H,22,23)/t15-/m0/s1
InChIKeyGJMUSEOPPXZMEN-HNNXBMFYSA-N
MW319.40 g/mol
LogP2.67
Rot. Bonds9

About [(2S)-3-methyl-1-oxo-1-[pent-4-enyl(pyridin-3-ylmethyl)amino]butan-2-yl]carbamic acid

[(2S)-3-methyl-1-oxo-1-[pent-4-enyl(pyridin-3-ylmethyl)amino]butan-2-yl]carbamic acid (PubChem CID 70247516) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-[pent-4-enyl(pyridin-3-ylmethyl)amino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-methyl-1-oxo-1-[pent-4-enyl(pyridin-3-ylmethyl)amino]butan-2-yl]carbamic acid
PubChem CID70247516
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name[(2S)-3-methyl-1-oxo-1-[pent-4-enyl(pyridin-3-ylmethyl)amino]butan-2-yl]carbamic acid
SMILESC=CCCCN(Cc1cccnc1)C(=O)[C@@H](NC(=O)O)C(C)C
InChIInChI=1S/C17H25N3O3/c1-4-5-6-10-20(12-14-8-7-9-18-11-14)16(21)15(13(2)3)19-17(22)23/h4,7-9,11,13,15,19H,1,5-6,10,12H2,2-3H3,(H,22,23)/t15-/m0/s1
InChIKeyGJMUSEOPPXZMEN-HNNXBMFYSA-N
XLogP2.67
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide
CID 107904634
N,3-dimethyl-2-[(2-phenylacetyl)amino]-N-(pyridin-3-ylmethyl)butanamide
CID 78770706
N-butyl-2-(4-methylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 131929356
3-amino-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid
CID 64896517
N-propan-2-yl-2-(prop-2-enylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 79278864
tert-butyl N-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55884737
N-(5-pyridin-3-ylpentan-2-yl)prop-2-enamide
CID 23051243
1-(3-aminopropyl)-3,3-diethyl-1-(pyridin-3-ylmethyl)urea
CID 79153559
3-amino-N-[2-(dimethylamino)ethyl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 62670710
4-pyridin-3-ylbutan-2-ylcarbamic acid
CID 146273639
N-(2-hydroxyethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 166414550
methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 22910259

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-oxo-1-[pent-4-enyl(pyridin-3-ylmethyl)amino]butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-methyl-1-oxo-1-[pent-4-enyl(pyridin-3-ylmethyl)amino]butan-2-yl]carbamic acid (CID 70247516) is [(2S)-3-methyl-1-oxo-1-[pent-4-enyl(pyridin-3-ylmethyl)amino]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-[pent-4-enyl(pyridin-3-ylmethyl)amino]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-methyl-1-oxo-1-[pent-4-enyl(pyridin-3-ylmethyl)amino]butan-2-yl]carbamic acid is C=CCCCN(Cc1cccnc1)C(=O)[C@@H](NC(=O)O)C(C)C.
What is the InChIKey of [(2S)-3-methyl-1-oxo-1-[pent-4-enyl(pyridin-3-ylmethyl)amino]butan-2-yl]carbamic acid?
The InChIKey is GJMUSEOPPXZMEN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-4-5-6-10-20(12-14-8-7-9-18-11-14)16(21)15(13(2)3)19-17(22)23/h4,7-9,11,13,15,19H,1,5-6,10,12H2,2-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-oxo-1-[pent-4-enyl(pyridin-3-ylmethyl)amino]butan-2-yl]carbamic acid?
[(2S)-3-methyl-1-oxo-1-[pent-4-enyl(pyridin-3-ylmethyl)amino]butan-2-yl]carbamic acid has a molecular weight of 319.40 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-oxo-1-[pent-4-enyl(pyridin-3-ylmethyl)amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 70247516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).