3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid

C16H21NO4 — CID 129468722

IUPAC3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H]1C[C@@H](C(=O)NCCc2cccc(C(=O)O)c2)CCO1
InChIInChI=1S/C16H21NO4/c1-11-9-13(6-8-21-11)15(18)17-7-5-12-3-2-4-14(10-12)16(19)20/h2-4,10-11,13H,5-9H2,1H3,(H,17,18)(H,19,20)/t11-,13-/m0/s1
InChIKeyPBULYUYMSYKLRL-AAEUAGOBSA-N
MW291.35 g/mol
LogP1.86
Rot. Bonds5

About 3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid

3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129468722) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID129468722
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H]1C[C@@H](C(=O)NCCc2cccc(C(=O)O)c2)CCO1
InChIInChI=1S/C16H21NO4/c1-11-9-13(6-8-21-11)15(18)17-7-5-12-3-2-4-14(10-12)16(19)20/h2-4,10-11,13H,5-9H2,1H3,(H,17,18)(H,19,20)/t11-,13-/m0/s1
InChIKeyPBULYUYMSYKLRL-AAEUAGOBSA-N
XLogP1.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]benzoic acid
CID 79750692
3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid
CID 63795982
3-[2-(cyclohexanecarbonylamino)ethyl]benzoic acid
CID 63795104
3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid
CID 124591584
3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid
CID 63795107
3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid
CID 129379154
3-[2-(oxane-3-carbonylamino)ethyl]benzoic acid
CID 63794571
3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid
CID 120550350
3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid
CID 124556787
3-[2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]benzoic acid
CID 129466556
3-[2-[(3-aminocyclopentanecarbonyl)amino]ethyl]benzamide;hydrochloride
CID 119770305
N-(2-hydroxyethyl)-2-methyloxane-4-carboxamide
CID 130709056

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid (CID 129468722) is 3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid is C[C@H]1C[C@@H](C(=O)NCCc2cccc(C(=O)O)c2)CCO1.
What is the InChIKey of 3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is PBULYUYMSYKLRL-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-9-13(6-8-21-11)15(18)17-7-5-12-3-2-4-14(10-12)16(19)20/h2-4,10-11,13H,5-9H2,1H3,(H,17,18)(H,19,20)/t11-,13-/m0/s1.
What are the key properties of 3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid?
3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129468722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).