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

C14H19NO5 — CID 167717122

IUPAC4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)NC[C@@H](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)/t11-/m1/s1
InChIKeyNSTYVTCEWRQKIX-LLVKDONJSA-N
MW281.31 g/mol
LogP1.94
Rot. Bonds4

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

4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid (PubChem CID 167717122) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
PubChem CID167717122
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)NC[C@@H](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)/t11-/m1/s1
InChIKeyNSTYVTCEWRQKIX-LLVKDONJSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid (CID 167717122) is 4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid is CC(C)(C)OC(=O)NC[C@@H](O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The InChIKey is NSTYVTCEWRQKIX-LLVKDONJSA-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)/t11-/m1/s1.
What are the key properties of 4-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
4-[(1S)-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-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid is sourced from PubChem (CID 167717122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).