(3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid

C19H25NO5 — CID 97337517

IUPAC(3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)C2[C@H]3CCCC[C@@H]23)c(OC)c1
InChIInChI=1S/C19H25NO5/c1-24-11-7-8-14(16(9-11)25-2)15(10-17(21)22)20-19(23)18-12-5-3-4-6-13(12)18/h7-9,12-13,15,18H,3-6,10H2,1-2H3,(H,20,23)(H,21,22)/t12-,13+,15-,18?/m0/s1
InChIKeyWHHTUYHHTKRLRE-OKZNRKQUSA-N
MW347.41 g/mol
LogP2.77
Rot. Bonds7

About (3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid

(3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid (PubChem CID 97337517) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
PubChem CID97337517
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)C2[C@H]3CCCC[C@@H]23)c(OC)c1
InChIInChI=1S/C19H25NO5/c1-24-11-7-8-14(16(9-11)25-2)15(10-17(21)22)20-19(23)18-12-5-3-4-6-13(12)18/h7-9,12-13,15,18H,3-6,10H2,1-2H3,(H,20,23)(H,21,22)/t12-,13+,15-,18?/m0/s1
InChIKeyWHHTUYHHTKRLRE-OKZNRKQUSA-N
XLogP2.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid
CID 120606640
3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 120532029
3-(2,4-dimethoxyphenyl)-3-(pyridazine-4-carbonylamino)propanoic acid
CID 75446028
2-(cyclopentylamino)-2-(2,4-dimethoxyphenyl)ethanol
CID 61056168
3-(2,4-dimethoxyphenyl)-4-methylpentanoic acid
CID 19348600
3-(2,4-dimethoxyphenyl)-3-[(3-methylpyridine-2-carbonyl)amino]propanoic acid
CID 120532018
2-(cyclopentylamino)-1-(2,4-dimethoxyphenyl)ethanol
CID 112501830
3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 120532023
[1-(2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethyl]hydrazine
CID 105267581
3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 3621497
3-(2,4-dimethoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 64526958
(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid (CID 97337517) is (3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid is COc1ccc([C@H](CC(=O)O)NC(=O)C2[C@H]3CCCC[C@@H]23)c(OC)c1.
What is the InChIKey of (3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid?
The InChIKey is WHHTUYHHTKRLRE-OKZNRKQUSA-N. The full InChI is InChI=1S/C19H25NO5/c1-24-11-7-8-14(16(9-11)25-2)15(10-17(21)22)20-19(23)18-12-5-3-4-6-13(12)18/h7-9,12-13,15,18H,3-6,10H2,1-2H3,(H,20,23)(H,21,22)/t12-,13+,15-,18?/m0/s1.
What are the key properties of (3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid?
(3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid has a molecular weight of 347.41 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 97337517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).