(1S)-8-hydroxy-1-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

C19H19NO5 — CID 54233125

IUPAC(1S)-8-hydroxy-1-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(N[C@@H]1c2c(O)cccc2CCC1C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H19NO5/c21-15-8-4-7-13-9-10-14(18(22)23)17(16(13)15)20-19(24)25-11-12-5-2-1-3-6-12/h1-8,14,17,21H,9-11H2,(H,20,24)(H,22,23)/t14?,17-/m0/s1
InChIKeyQKQSTNQILYGLNE-JRZJBTRGSA-N
MW341.36 g/mol
LogP3.01
Rot. Bonds4

About (1S)-8-hydroxy-1-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

(1S)-8-hydroxy-1-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 54233125) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (1S)-8-hydroxy-1-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(1S)-8-hydroxy-1-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
PubChem CID54233125
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(1S)-8-hydroxy-1-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(N[C@@H]1c2c(O)cccc2CCC1C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H19NO5/c21-15-8-4-7-13-9-10-14(18(22)23)17(16(13)15)20-19(24)25-11-12-5-2-1-3-6-12/h1-8,14,17,21H,9-11H2,(H,20,24)(H,22,23)/t14?,17-/m0/s1
InChIKeyQKQSTNQILYGLNE-JRZJBTRGSA-N
XLogP3.01
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(7-methyl-2,3-dihydro-1H-inden-1-yl)carbamate
CID 167740174
benzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate
CID 165145770
benzyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 15896226
(3R,4R)-4-(phenylmethoxycarbonylamino)oxolane-3-carboxylic acid
CID 175653873
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
(1S,6S)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 7157276
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(2R,3R)-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 143231679

Frequently Asked Questions

What is the IUPAC name of (1S)-8-hydroxy-1-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of (1S)-8-hydroxy-1-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 54233125) is (1S)-8-hydroxy-1-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (1S)-8-hydroxy-1-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (1S)-8-hydroxy-1-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is O=C(N[C@@H]1c2c(O)cccc2CCC1C(=O)O)OCc1ccccc1.
What is the InChIKey of (1S)-8-hydroxy-1-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is QKQSTNQILYGLNE-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H19NO5/c21-15-8-4-7-13-9-10-14(18(22)23)17(16(13)15)20-19(24)25-11-12-5-2-1-3-6-12/h1-8,14,17,21H,9-11H2,(H,20,24)(H,22,23)/t14?,17-/m0/s1.
What are the key properties of (1S)-8-hydroxy-1-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
(1S)-8-hydroxy-1-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 341.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-8-hydroxy-1-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 54233125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).