4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid

C14H19NO5 — CID 23586222

IUPAC4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-8-11(16)9-4-6-10(7-5-9)12(17)18/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyNSTYVTCEWRQKIX-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.94
Rot. Bonds4

About 4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid

4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid (PubChem CID 23586222) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
PubChem CID23586222
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-8-11(16)9-4-6-10(7-5-9)12(17)18/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyNSTYVTCEWRQKIX-UHFFFAOYSA-N
XLogP1.94
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate
CID 51441490
tert-butyl N-[(2R)-2-hydroxy-2-pyridin-4-ylethyl]carbamate
CID 129375181
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid
CID 138110003
4-[(1R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]ethyl]benzoic acid
CID 124664887
tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate
CID 71665188
[4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl piperidine-1-carboxylate
CID 175163685
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 51601300
tert-butyl N-[(2S)-1-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamate
CID 95568784
tert-butyl 4-(1-hydroxypropyl)benzoate
CID 21473763
4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid
CID 122021116
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The IUPAC name of 4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid (CID 23586222) is 4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid is CC(C)(C)OC(=O)NCC(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The InChIKey is NSTYVTCEWRQKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-8-11(16)9-4-6-10(7-5-9)12(17)18/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid is sourced from PubChem (CID 23586222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).