2-[(1S)-1-[[4-(3-phenoxypropyl)oxane-4-carbonyl]amino]ethyl]benzoic acid

C24H29NO5 — CID 175825445

IUPAC2-[(1S)-1-[[4-(3-phenoxypropyl)oxane-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)C1(CCCOc2ccccc2)CCOCC1)c1ccccc1C(=O)O
InChIInChI=1S/C24H29NO5/c1-18(20-10-5-6-11-21(20)22(26)27)25-23(28)24(13-16-29-17-14-24)12-7-15-30-19-8-3-2-4-9-19/h2-6,8-11,18H,7,12-17H2,1H3,(H,25,28)(H,26,27)/t18-/m0/s1
InChIKeyPNQBTNXITPEBDO-SFHVURJKSA-N
MW411.50 g/mol
LogP4.22
Rot. Bonds9

About 2-[(1S)-1-[[4-(3-phenoxypropyl)oxane-4-carbonyl]amino]ethyl]benzoic acid

2-[(1S)-1-[[4-(3-phenoxypropyl)oxane-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 175825445) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[(1S)-1-[[4-(3-phenoxypropyl)oxane-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[(1S)-1-[[4-(3-phenoxypropyl)oxane-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID175825445
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name2-[(1S)-1-[[4-(3-phenoxypropyl)oxane-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)C1(CCCOc2ccccc2)CCOCC1)c1ccccc1C(=O)O
InChIInChI=1S/C24H29NO5/c1-18(20-10-5-6-11-21(20)22(26)27)25-23(28)24(13-16-29-17-14-24)12-7-15-30-19-8-3-2-4-9-19/h2-6,8-11,18H,7,12-17H2,1H3,(H,25,28)(H,26,27)/t18-/m0/s1
InChIKeyPNQBTNXITPEBDO-SFHVURJKSA-N
XLogP4.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenoxyethyl)oxane-4-carboxylic acid
CID 62907146
4-(aminomethyl)-N-[1-(2-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 115439459
4-(aminomethyl)-N-[1-(2-chlorophenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120918857
4-(aminomethyl)-N-[1-(2-bromophenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120918974
4-(aminomethyl)-N-(1-naphthalen-1-ylethyl)oxane-4-carboxamide;hydrochloride
CID 120919076
N-[1-(2-methoxyphenyl)ethyl]-4-phenyloxane-4-carboxamide
CID 133202792
4-amino-N-[1-(2-methylphenyl)ethyl]oxane-4-carboxamide
CID 115294658
4-amino-N-[(1S)-1-(2-methylphenyl)ethyl]oxane-4-carboxamide
CID 115295233
4-(aminomethyl)-N-[1-(2,4-dimethylphenyl)ethyl]oxane-4-carboxamide
CID 115439158
4-(aminomethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120923965
4-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 115439766
4-(aminomethyl)-N-(1-naphthalen-2-ylethyl)oxane-4-carboxamide;hydrochloride
CID 120918944

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[4-(3-phenoxypropyl)oxane-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 2-[(1S)-1-[[4-(3-phenoxypropyl)oxane-4-carbonyl]amino]ethyl]benzoic acid (CID 175825445) is 2-[(1S)-1-[[4-(3-phenoxypropyl)oxane-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[(1S)-1-[[4-(3-phenoxypropyl)oxane-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 2-[(1S)-1-[[4-(3-phenoxypropyl)oxane-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)C1(CCCOc2ccccc2)CCOCC1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(1S)-1-[[4-(3-phenoxypropyl)oxane-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is PNQBTNXITPEBDO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29NO5/c1-18(20-10-5-6-11-21(20)22(26)27)25-23(28)24(13-16-29-17-14-24)12-7-15-30-19-8-3-2-4-9-19/h2-6,8-11,18H,7,12-17H2,1H3,(H,25,28)(H,26,27)/t18-/m0/s1.
What are the key properties of 2-[(1S)-1-[[4-(3-phenoxypropyl)oxane-4-carbonyl]amino]ethyl]benzoic acid?
2-[(1S)-1-[[4-(3-phenoxypropyl)oxane-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 411.50 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[4-(3-phenoxypropyl)oxane-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 175825445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).