trans-(1S,2S)-2-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]cyclopropane-1-carboxylic acid

C20H21NO4 — CID 164629353

IUPACtrans-(1S,2S)-2-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(OC(C)C(=O)Nc2ccc([C@H]3C[C@@H]3C(=O)O)cc2)c1
InChIInChI=1S/C20H21NO4/c1-12-4-3-5-16(10-12)25-13(2)19(22)21-15-8-6-14(7-9-15)17-11-18(17)20(23)24/h3-10,13,17-18H,11H2,1-2H3,(H,21,22)(H,23,24)/t13?,17-,18+/m1/s1
InChIKeyKPZBSZXTBZXDQI-YMSDKTMASA-N
MW339.39 g/mol
LogP3.59
Rot. Bonds6

About trans-(1S,2S)-2-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 164629353) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID164629353
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Nametrans-(1S,2S)-2-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(OC(C)C(=O)Nc2ccc([C@H]3C[C@@H]3C(=O)O)cc2)c1
InChIInChI=1S/C20H21NO4/c1-12-4-3-5-16(10-12)25-13(2)19(22)21-15-8-6-14(7-9-15)17-11-18(17)20(23)24/h3-10,13,17-18H,11H2,1-2H3,(H,21,22)(H,23,24)/t13?,17-,18+/m1/s1
InChIKeyKPZBSZXTBZXDQI-YMSDKTMASA-N
XLogP3.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 9820008
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Methyl 4-[(2-phenoxypropanoyl)amino]benzoate
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2-(2-(4-Tert-butylphenoxy)acetamido)benzoic acid
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N-hydroxy-6-[(12S,15Z)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-12-yl]hexanamide
CID 25227504
N-(4-Isopropyl-phenyl)-2-phenoxy-acetamide
CID 690069
N-(4-Ethoxy-phenyl)-3-(4-methyl-benzyl)-succinamic acid
CID 3109040
2-{[4-(Benzyloxy)phenyl]carbamoyl}cyclohexanecarboxylic acid
CID 4621430
(2-Oxo-2-{[4-(2-phenylethoxy)phenyl]amino}ethoxy)acetic acid
CID 5034646
2-(3,5-Dimethylbenzyl)-4-[(4-ethoxyphenyl)amino]-4-oxobutanoic acid
CID 20417838
3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic Acid
CID 1363752

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 164629353) is trans-(1S,2S)-2-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]cyclopropane-1-carboxylic acid is Cc1cccc(OC(C)C(=O)Nc2ccc([C@H]3C[C@@H]3C(=O)O)cc2)c1.
What is the InChIKey of trans-(1S,2S)-2-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is KPZBSZXTBZXDQI-YMSDKTMASA-N. The full InChI is InChI=1S/C20H21NO4/c1-12-4-3-5-16(10-12)25-13(2)19(22)21-15-8-6-14(7-9-15)17-11-18(17)20(23)24/h3-10,13,17-18H,11H2,1-2H3,(H,21,22)(H,23,24)/t13?,17-,18+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[2-(3-methylphenoxy)propanoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 164629353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).