(3R)-3-(4-cyclopentyloxyphenyl)-3-[(3-methyl-2-nitrobenzoyl)amino]propanoate

C22H23N2O6- — CID 7057816

IUPAC(3R)-3-(4-cyclopentyloxyphenyl)-3-[(3-methyl-2-nitrobenzoyl)amino]propanoate
SMILESCc1cccc(C(=O)N[C@H](CC(=O)[O-])c2ccc(OC3CCCC3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H24N2O6/c1-14-5-4-8-18(21(14)24(28)29)22(27)23-19(13-20(25)26)15-9-11-17(12-10-15)30-16-6-2-3-7-16/h4-5,8-12,16,19H,2-3,6-7,13H2,1H3,(H,23,27)(H,25,26)/p-1/t19-/m1/s1
InChIKeyKSPNMOPONVIHLY-LJQANCHMSA-M
MW411.43 g/mol
LogP2.84
Rot. Bonds8

About (3R)-3-(4-cyclopentyloxyphenyl)-3-[(3-methyl-2-nitrobenzoyl)amino]propanoate

(3R)-3-(4-cyclopentyloxyphenyl)-3-[(3-methyl-2-nitrobenzoyl)amino]propanoate (PubChem CID 7057816) has the molecular formula C22H23N2O6- and a molecular weight of 411.43 g/mol. Its IUPAC name is (3R)-3-(4-cyclopentyloxyphenyl)-3-[(3-methyl-2-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(3R)-3-(4-cyclopentyloxyphenyl)-3-[(3-methyl-2-nitrobenzoyl)amino]propanoate
PubChem CID7057816
Molecular FormulaC22H23N2O6-
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name(3R)-3-(4-cyclopentyloxyphenyl)-3-[(3-methyl-2-nitrobenzoyl)amino]propanoate
SMILESCc1cccc(C(=O)N[C@H](CC(=O)[O-])c2ccc(OC3CCCC3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H24N2O6/c1-14-5-4-8-18(21(14)24(28)29)22(27)23-19(13-20(25)26)15-9-11-17(12-10-15)30-16-6-2-3-7-16/h4-5,8-12,16,19H,2-3,6-7,13H2,1H3,(H,23,27)(H,25,26)/p-1/t19-/m1/s1
InChIKeyKSPNMOPONVIHLY-LJQANCHMSA-M
XLogP2.84
TPSA121.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-cyclopentyloxyphenyl)-3-[[(3S)-3-phenylbutanoyl]amino]propanoate
CID 7320291
propan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate
CID 46698905
(3S)-3-(4-cyclopentyloxyphenyl)-3-(phenylcarbamoylamino)propanoate
CID 7320301
(3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298139
3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 4182076
N-cyclopentyl-3-methyl-2-nitrobenzamide
CID 890353
3-(4-chlorophenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 3685562
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203
N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 103750772

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-cyclopentyloxyphenyl)-3-[(3-methyl-2-nitrobenzoyl)amino]propanoate?
The IUPAC name of (3R)-3-(4-cyclopentyloxyphenyl)-3-[(3-methyl-2-nitrobenzoyl)amino]propanoate (CID 7057816) is (3R)-3-(4-cyclopentyloxyphenyl)-3-[(3-methyl-2-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for (3R)-3-(4-cyclopentyloxyphenyl)-3-[(3-methyl-2-nitrobenzoyl)amino]propanoate?
The canonical SMILES for (3R)-3-(4-cyclopentyloxyphenyl)-3-[(3-methyl-2-nitrobenzoyl)amino]propanoate is Cc1cccc(C(=O)N[C@H](CC(=O)[O-])c2ccc(OC3CCCC3)cc2)c1[N+](=O)[O-].
What is the InChIKey of (3R)-3-(4-cyclopentyloxyphenyl)-3-[(3-methyl-2-nitrobenzoyl)amino]propanoate?
The InChIKey is KSPNMOPONVIHLY-LJQANCHMSA-M. The full InChI is InChI=1S/C22H24N2O6/c1-14-5-4-8-18(21(14)24(28)29)22(27)23-19(13-20(25)26)15-9-11-17(12-10-15)30-16-6-2-3-7-16/h4-5,8-12,16,19H,2-3,6-7,13H2,1H3,(H,23,27)(H,25,26)/p-1/t19-/m1/s1.
What are the key properties of (3R)-3-(4-cyclopentyloxyphenyl)-3-[(3-methyl-2-nitrobenzoyl)amino]propanoate?
(3R)-3-(4-cyclopentyloxyphenyl)-3-[(3-methyl-2-nitrobenzoyl)amino]propanoate has a molecular weight of 411.43 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-cyclopentyloxyphenyl)-3-[(3-methyl-2-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 7057816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).