1-[[1-[(2S)-4-phenylbutan-2-yl]oxynaphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid

C27H29NO4 — CID 24769442

IUPAC1-[[1-[(2S)-4-phenylbutan-2-yl]oxynaphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESC[C@@H](CCc1ccccc1)Oc1c(C(=O)NC2(C(=O)O)CCCC2)ccc2ccccc12
InChIInChI=1S/C27H29NO4/c1-19(13-14-20-9-3-2-4-10-20)32-24-22-12-6-5-11-21(22)15-16-23(24)25(29)28-27(26(30)31)17-7-8-18-27/h2-6,9-12,15-16,19H,7-8,13-14,17-18H2,1H3,(H,28,29)(H,30,31)/t19-/m0/s1
InChIKeyGIIZQKNKHAEKQM-IBGZPJMESA-N
MW431.53 g/mol
LogP5.37
Rot. Bonds8

About 1-[[1-[(2S)-4-phenylbutan-2-yl]oxynaphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid

1-[[1-[(2S)-4-phenylbutan-2-yl]oxynaphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 24769442) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-[[1-[(2S)-4-phenylbutan-2-yl]oxynaphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[(2S)-4-phenylbutan-2-yl]oxynaphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID24769442
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name1-[[1-[(2S)-4-phenylbutan-2-yl]oxynaphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESC[C@@H](CCc1ccccc1)Oc1c(C(=O)NC2(C(=O)O)CCCC2)ccc2ccccc12
InChIInChI=1S/C27H29NO4/c1-19(13-14-20-9-3-2-4-10-20)32-24-22-12-6-5-11-21(22)15-16-23(24)25(29)28-27(26(30)31)17-7-8-18-27/h2-6,9-12,15-16,19H,7-8,13-14,17-18H2,1H3,(H,28,29)(H,30,31)/t19-/m0/s1
InChIKeyGIIZQKNKHAEKQM-IBGZPJMESA-N
XLogP5.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2S)-4-phenylbutan-2-yl]oxynaphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[1-[(2S)-4-phenylbutan-2-yl]oxynaphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 24769442) is 1-[[1-[(2S)-4-phenylbutan-2-yl]oxynaphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-[(2S)-4-phenylbutan-2-yl]oxynaphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[1-[(2S)-4-phenylbutan-2-yl]oxynaphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid is C[C@@H](CCc1ccccc1)Oc1c(C(=O)NC2(C(=O)O)CCCC2)ccc2ccccc12.
What is the InChIKey of 1-[[1-[(2S)-4-phenylbutan-2-yl]oxynaphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is GIIZQKNKHAEKQM-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29NO4/c1-19(13-14-20-9-3-2-4-10-20)32-24-22-12-6-5-11-21(22)15-16-23(24)25(29)28-27(26(30)31)17-7-8-18-27/h2-6,9-12,15-16,19H,7-8,13-14,17-18H2,1H3,(H,28,29)(H,30,31)/t19-/m0/s1.
What are the key properties of 1-[[1-[(2S)-4-phenylbutan-2-yl]oxynaphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
1-[[1-[(2S)-4-phenylbutan-2-yl]oxynaphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 431.53 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2S)-4-phenylbutan-2-yl]oxynaphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 24769442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).