3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid

C17H17NO5 — CID 54120837

IUPAC3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)OCc2ccccc2)c1O
InChIInChI=1S/C17H17NO5/c19-15(20)10-9-13-7-4-8-14(16(13)21)18-17(22)23-11-12-5-2-1-3-6-12/h1-8,21H,9-11H2,(H,18,22)(H,19,20)
InChIKeyNNOTTXMMYVOVMW-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.16
Rot. Bonds6

About 3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid

3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid (PubChem CID 54120837) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid
PubChem CID54120837
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)OCc2ccccc2)c1O
InChIInChI=1S/C17H17NO5/c19-15(20)10-9-13-7-4-8-14(16(13)21)18-17(22)23-11-12-5-2-1-3-6-12/h1-8,21H,9-11H2,(H,18,22)(H,19,20)
InChIKeyNNOTTXMMYVOVMW-UHFFFAOYSA-N
XLogP3.16
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(2-fluoro-3-hydroxyphenyl)carbamate
CID 125116618
benzyl N-(2-bromophenyl)carbamate
CID 4935706
benzyl N-(2-iodophenyl)carbamate
CID 10959121
benzyl N-[2-(2-aminophenyl)phenyl]carbamate
CID 68787776
benzyl 2-(ethoxycarbonylamino)-6-ethylbenzoate
CID 70462844
2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid
CID 19845780
benzyl N-[2-(1-aminocyclopropyl)phenyl]carbamate
CID 141316548
3-[2-(butoxycarbonylamino)phenyl]propanoic acid
CID 70037125
benzyl N-(5-fluoro-2-hydroxyphenyl)carbamate
CID 139616374
2-[2-hydroxy-6-(phenylmethoxycarbonylamino)phenyl]propanoic acid
CID 139948436
2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid
CID 19000800
benzyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate
CID 91450815

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid?
The IUPAC name of 3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid (CID 54120837) is 3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)OCc2ccccc2)c1O.
What is the InChIKey of 3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid?
The InChIKey is NNOTTXMMYVOVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c19-15(20)10-9-13-7-4-8-14(16(13)21)18-17(22)23-11-12-5-2-1-3-6-12/h1-8,21H,9-11H2,(H,18,22)(H,19,20).
What are the key properties of 3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid?
3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid has a molecular weight of 315.32 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 54120837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).