2-[3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoyl-propan-2-ylamino]acetic acid

C19H30N4O5 — CID 119198785

IUPAC2-[3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoyl-propan-2-ylamino]acetic acid
SMILESCC(=O)NC1(c2noc(CCC(=O)N(CC(=O)O)C(C)C)n2)CCCCCC1
InChIInChI=1S/C19H30N4O5/c1-13(2)23(12-17(26)27)16(25)9-8-15-20-18(22-28-15)19(21-14(3)24)10-6-4-5-7-11-19/h13H,4-12H2,1-3H3,(H,21,24)(H,26,27)
InChIKeyNENSQTLHBHNMFP-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.01
Rot. Bonds8

About 2-[3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoyl-propan-2-ylamino]acetic acid

2-[3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoyl-propan-2-ylamino]acetic acid (PubChem CID 119198785) has the molecular formula C19H30N4O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoyl-propan-2-ylamino]acetic acid
PubChem CID119198785
Molecular FormulaC19H30N4O5
Molecular Weight394.47 g/mol
Exact Mass394.22
IUPAC Name2-[3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoyl-propan-2-ylamino]acetic acid
SMILESCC(=O)NC1(c2noc(CCC(=O)N(CC(=O)O)C(C)C)n2)CCCCCC1
InChIInChI=1S/C19H30N4O5/c1-13(2)23(12-17(26)27)16(25)9-8-15-20-18(22-28-15)19(21-14(3)24)10-6-4-5-7-11-19/h13H,4-12H2,1-3H3,(H,21,24)(H,26,27)
InChIKeyNENSQTLHBHNMFP-UHFFFAOYSA-N
XLogP2.01
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(1-Acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 45792223
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-tert-butylpropanamide
CID 47071196
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-pentan-2-yl]propanamide
CID 52382234
N-[1-[5-[3-[(2S)-2-methylpiperazin-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide
CID 120109954
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-propyl-N-(2,2,2-trifluoroethyl)propanamide
CID 56160572
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(2,2-difluoroethyl)-N-propylpropanamide
CID 56241361
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)propanamide
CID 56364082
2-[[(5-{(1R)-4-Cyclohexyl-1-[2-(hydroxyamino)-2-oxoethyl]butyl}-1,2,4-oxadiazol-3-yl)carbonyl](methyl)amino]acetic Acid
CID 10272070
2-[[5-[6-Cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]-methylamino]acetic acid
CID 22480781
(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
CID 122541685
2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
CID 134260324
(2S)-2-[[(1R)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
CID 155118425

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoyl-propan-2-ylamino]acetic acid (CID 119198785) is 2-[3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoyl-propan-2-ylamino]acetic acid is CC(=O)NC1(c2noc(CCC(=O)N(CC(=O)O)C(C)C)n2)CCCCCC1.
What is the InChIKey of 2-[3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoyl-propan-2-ylamino]acetic acid?
The InChIKey is NENSQTLHBHNMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O5/c1-13(2)23(12-17(26)27)16(25)9-8-15-20-18(22-28-15)19(21-14(3)24)10-6-4-5-7-11-19/h13H,4-12H2,1-3H3,(H,21,24)(H,26,27).
What are the key properties of 2-[3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoyl-propan-2-ylamino]acetic acid?
2-[3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoyl-propan-2-ylamino]acetic acid has a molecular weight of 394.47 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 119198785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).