(1S,2R,3S,4S)-3-[[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C20H26N2O5 — CID 124724492

IUPAC(1S,2R,3S,4S)-3-[[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(C)cc(O[C@H](C)C(=O)NNC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c1
InChIInChI=1S/C20H26N2O5/c1-10-6-11(2)8-15(7-10)27-12(3)18(23)21-22-19(24)16-13-4-5-14(9-13)17(16)20(25)26/h6-8,12-14,16-17H,4-5,9H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)/t12-,13+,14+,16+,17-/m1/s1
InChIKeyZGVGHJUYTKSFHT-UAHISNFZSA-N
MW374.44 g/mol
LogP1.97
Rot. Bonds5

About (1S,2R,3S,4S)-3-[[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-[[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124724492) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124724492
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name(1S,2R,3S,4S)-3-[[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(C)cc(O[C@H](C)C(=O)NNC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c1
InChIInChI=1S/C20H26N2O5/c1-10-6-11(2)8-15(7-10)27-12(3)18(23)21-22-19(24)16-13-4-5-14(9-13)17(16)20(25)26/h6-8,12-14,16-17H,4-5,9H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)/t12-,13+,14+,16+,17-/m1/s1
InChIKeyZGVGHJUYTKSFHT-UAHISNFZSA-N
XLogP1.97
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3R,4S)-3-[[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100712636
1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
CID 40724448
N'-[2-(4-methylphenoxy)propanoyl]cyclopropanecarbohydrazide
CID 51165989
(1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27526599
(2R)-2-(3,5-dimethylphenoxy)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 100569884
(1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98289428
2-(3,5-dimethylphenoxy)propanehydrazide
CID 2758585
(2S)-2-(3,5-dimethylphenoxy)-N-(1-methylpiperidin-4-yl)propanamide
CID 95712606
(1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98290446
3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4205647
N'-[2-(3,4-dimethylphenoxy)propanoyl]cyclopropanecarbohydrazide
CID 17169360
(1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557962

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 124724492) is (1S,2R,3S,4S)-3-[[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cc(C)cc(O[C@H](C)C(=O)NNC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c1.
What is the InChIKey of (1S,2R,3S,4S)-3-[[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZGVGHJUYTKSFHT-UAHISNFZSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-10-6-11(2)8-15(7-10)27-12(3)18(23)21-22-19(24)16-13-4-5-14(9-13)17(16)20(25)26/h6-8,12-14,16-17H,4-5,9H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)/t12-,13+,14+,16+,17-/m1/s1.
What are the key properties of (1S,2R,3S,4S)-3-[[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124724492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).